GENERAL INFO
Title:
benomyl_CONF63_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251585
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18N4O3
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:
-989.413159702
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3986
2.1608
0.3862
2.6028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.8217
-122.1983
-127.1581
-10.5063
4.0159
-1.7612
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413159702
Eh
Zero-point correction
0.316437
Eh
Thermal correction to Energy
0.336687
Eh
Thermal correction to Enthalpy
0.337631
Eh
Thermal correction to Gibbs Free Energy
0.264666
Eh
Sum of electronic and zero-point Energies
-989.096723
Eh
Sum of electronic and thermal Energies
-989.076472
Eh
Sum of electronic and thermal Enthalpies
-989.075528
Eh
Sum of electronic and thermal Free Energies
-989.148494
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.4947
26.0533
45.8197
54.0342
61.4879
74.4607
80.6508
95.4721
121.7511
128.3061
169.5106
176.2468
205.9553
209.6887
244.6239
254.6064
270.8861
289.9834
304.5593
327.8731
345.9743
395.8719
413.9454
429.2616
433.8092
493.7116
552.0147
571.4897
589.2108
635.6819
649.9144
664.1718
725.2179
730.4835
743.5827
749.7000
756.3410
757.4255
768.4774
790.7778
792.5764
844.7270
867.0646
893.0521
912.2364
937.5805
953.9298
954.1631
976.4819
993.3875
1010.3273
1034.6516
1049.3601
1062.1990
1096.0028
1118.3531
1130.3144
1148.7246
1170.3399
1174.9432
1184.9206
1201.4992
1205.9630
1221.1719
1262.4646
1269.1114
1282.4982
1298.1481
1308.5276
1326.5443
1344.7437
1351.1267
1379.7307
1385.7252
1403.4203
1408.6893
1410.4307
1467.5170
1469.2943
1472.2872
1476.5339
1479.3328
1480.9714
1488.9548
1492.0376
1498.3821
1506.4627
1561.7426
1592.6358
1629.4600
1637.3136
1658.8158
1689.8877
3006.5816
3014.1377
3017.7568
3029.9421
3051.0255
3055.8921
3065.8138
3075.6842
3079.7231
3112.6511
3129.2646
3160.2322
3180.3844
3193.4335
3206.2854
3257.8765
3384.1669
3558.5155
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3986
2.1608
0.3862
2.6028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.8217
-122.1983
-127.1581
-10.5063
4.0159
-1.7612
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413159702
Eh
Energy
Value
Units
HF
-989.4131597
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3986
2.1608
0.3862
2.6028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.8217
-122.1983
-127.1581
-10.5063
4.0159
-1.7612
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413159702
Eh
Energy
Value
Units
HF
-989.4131597
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3986
2.1608
0.3862
2.6028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.8217
-122.1983
-127.1581
-10.5063
4.0159
-1.7612
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.481622734
Eh
Energy
Value
Units
HF
-989.4816227
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2188
2.1534
0.3281
2.4961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.0119
-122.6192
-126.6660
-10.5763
4.0141
-1.8470
Report data
This HTML file