GENERAL INFO
Title:
benomyl_CONF30_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251608
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:
-989.413630893
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3490
2.5835
0.4032
2.6380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.4921
-127.8778
-126.4061
0.5250
5.9454
-0.0634
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413630893
Eh
Zero-point correction
0.316795
Eh
Thermal correction to Energy
0.336830
Eh
Thermal correction to Enthalpy
0.337774
Eh
Thermal correction to Gibbs Free Energy
0.265731
Eh
Sum of electronic and zero-point Energies
-989.096836
Eh
Sum of electronic and thermal Energies
-989.076801
Eh
Sum of electronic and thermal Enthalpies
-989.075857
Eh
Sum of electronic and thermal Free Energies
-989.147900
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1790
26.8237
44.5966
61.6980
68.8821
84.7451
87.6861
92.7799
124.2572
129.7879
178.8391
186.1448
212.8814
237.3478
252.9312
257.8387
270.3155
294.6115
312.5279
348.7213
349.7238
384.0405
402.9426
417.6359
437.1803
526.1861
551.2721
572.8413
592.9999
632.1363
648.4320
695.0991
727.8096
732.0518
746.7389
756.6711
756.9854
758.6840
771.5152
791.5858
802.0644
842.1114
869.4527
876.0381
893.9895
940.0413
952.7791
956.6515
986.2396
994.4477
996.4390
1031.7071
1041.8562
1063.2678
1095.8159
1119.0394
1127.7955
1150.7403
1170.0752
1171.0263
1176.3175
1203.4164
1207.0029
1223.6582
1263.1607
1269.7753
1279.8474
1293.5294
1310.2635
1325.8441
1345.2853
1351.5791
1386.2780
1392.0583
1401.6137
1403.5888
1409.3110
1463.1832
1470.5822
1473.6600
1477.2162
1480.9273
1480.9798
1482.1319
1493.3645
1493.9189
1506.1996
1571.2555
1594.4671
1630.0308
1637.7617
1658.8240
1693.3929
3008.3883
3013.9008
3015.1800
3033.8350
3050.3360
3053.5164
3070.7059
3075.3335
3079.2614
3122.9081
3128.3293
3160.0025
3180.6332
3193.6876
3206.2721
3256.2701
3374.0493
3562.1725
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3490
2.5835
0.4032
2.6380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.4920
-127.8778
-126.4061
0.5250
5.9454
-0.0634
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413630893
Eh
Energy
Value
Units
HF
-989.4136309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3490
2.5835
0.4032
2.6380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.4921
-127.8778
-126.4061
0.5250
5.9454
-0.0634
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.413630893
Eh
Energy
Value
Units
HF
-989.4136309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3490
2.5835
0.4032
2.6380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.4921
-127.8778
-126.4061
0.5250
5.9454
-0.0634
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.481956183
Eh
Energy
Value
Units
HF
-989.4819562
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2098
2.5040
0.3369
2.5352
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.7071
-128.2242
-125.9505
0.6131
5.9575
-0.2053
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