GENERAL INFO
Title:
pencycuron_CONF2_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/273642
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H21ClN2O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1381.95489756
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2644
2.9660
4.1750
6.0733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.5251
-168.5747
-140.5740
2.5031
-1.2113
-1.3216
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1381.95489756
Eh
Zero-point correction
0.364698
Eh
Thermal correction to Energy
0.384428
Eh
Thermal correction to Enthalpy
0.385372
Eh
Thermal correction to Gibbs Free Energy
0.312260
Eh
Sum of electronic and zero-point Energies
-1381.590199
Eh
Sum of electronic and thermal Energies
-1381.570470
Eh
Sum of electronic and thermal Enthalpies
-1381.569526
Eh
Sum of electronic and thermal Free Energies
-1381.642638
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.3015
6.3958
22.8669
28.4141
49.5761
59.3264
68.4308
78.3042
102.7039
132.9893
177.1433
188.7181
233.1654
240.5756
264.0627
288.5748
301.4180
338.2835
378.6255
383.2722
399.9820
418.6454
420.7037
446.7490
499.3455
504.3192
520.9656
532.1640
564.2208
594.2559
629.4180
639.0334
646.7273
680.2472
701.5292
707.4042
725.2327
750.4437
768.2013
782.3236
814.3640
824.6986
839.0144
843.0557
845.8907
861.7475
882.3968
905.1170
915.2513
930.7910
939.2282
956.9628
964.4193
988.0725
990.5519
997.3323
1004.2000
1011.1991
1024.4788
1025.6847
1036.9731
1047.3519
1084.8004
1092.9735
1101.1038
1117.5706
1137.8378
1157.2543
1176.6246
1182.1070
1200.2200
1201.4839
1208.1771
1226.9989
1235.7249
1262.1936
1270.0578
1279.8412
1304.4412
1305.7647
1320.3489
1325.0699
1329.0353
1334.2590
1341.5764
1344.6142
1353.4623
1368.7820
1399.4616
1432.2881
1438.5828
1460.3801
1476.5938
1477.7298
1484.2686
1493.4144
1509.5534
1517.9190
1522.1432
1544.6780
1610.0050
1616.9560
1629.6588
1637.9647
1640.1257
3019.2634
3025.5173
3028.0327
3047.7192
3053.0132
3074.8268
3077.5238
3082.9521
3097.0914
3104.9780
3132.7982
3162.6381
3170.7378
3171.3639
3179.7831
3186.1601
3192.5600
3201.1615
3202.2349
3221.3787
3574.6974
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2644
2.9660
4.1750
6.0733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.5252
-168.5747
-140.5740
2.5031
-1.2113
-1.3216
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1381.95489756
Eh
Energy
Value
Units
HF
-1381.9548976
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2644
2.9660
4.1750
6.0733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.5251
-168.5747
-140.5741
2.5031
-1.2113
-1.3216
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1381.95489756
Eh
Energy
Value
Units
HF
-1381.9548976
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2644
2.9660
4.1750
6.0733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.5251
-168.5747
-140.5741
2.5031
-1.2113
-1.3216
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1382.02078742
Eh
Energy
Value
Units
HF
-1382.0207874
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3155
2.9316
4.1433
6.0625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.6500
-168.3951
-140.3271
2.4666
-1.1698
-1.3558
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