GENERAL INFO
Title:
000063728
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40449
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 11 I 1 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-773.369853249
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3618
-2.6940
-0.0045
4.3081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.9758
-131.3022
-119.5387
2.4676
0.0505
-0.2521
JOB
|
Energies
Energy
Value
Units
SCF Done:
-773.369929275
Eh
Zero-point correction
0.221115
Eh
Thermal correction to Energy
0.237168
Eh
Thermal correction to Enthalpy
0.238112
Eh
Thermal correction to Gibbs Free Energy
0.174647
Eh
Sum of electronic and zero-point Energies
-773.148814
Eh
Sum of electronic and thermal Energies
-773.132762
Eh
Sum of electronic and thermal Enthalpies
-773.131817
Eh
Sum of electronic and thermal Free Energies
-773.195283
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.8977
35.3393
56.9529
61.9174
121.5824
141.0611
146.7433
158.5293
190.9237
191.4972
241.8074
267.3808
309.8901
348.2324
355.1800
405.1960
408.4209
457.6059
482.9683
493.1602
540.1468
543.1691
551.1492
611.0335
622.2354
632.6203
656.7818
693.3112
695.4664
699.1040
761.5905
788.0187
841.6447
842.6868
848.3037
859.7204
922.8358
934.8915
976.9772
977.1850
989.5179
989.8300
998.1228
1010.9493
1030.7339
1047.9961
1051.2912
1078.1059
1083.7530
1120.5500
1173.8909
1179.7747
1196.7445
1229.2423
1240.9215
1274.9145
1308.6092
1310.4216
1380.6859
1380.7682
1396.2043
1406.9258
1438.1885
1446.6815
1451.4792
1464.2525
1479.8125
1543.5030
1559.6103
1598.5121
1599.3559
1609.2417
1619.5381
2999.6554
3077.8234
3132.6374
3136.6520
3140.0940
3150.4900
3157.0757
3159.5526
3171.4146
3172.0159
3177.5875
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8546
1.9246
-0.0034
4.3083
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.5096
-128.2941
-119.5367
3.4604
-0.0909
0.2282
Report data
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