GENERAL INFO
Title:
000057491
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35906
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 11 Br 1 N 2 O 2
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:
-812.398395041
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0303
-2.4947
-1.3600
3.4922
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.1615
-119.7168
-100.1092
-12.9620
7.6918
-4.4893
JOB
|
Energies
Energy
Value
Units
SCF Done:
-812.398368196
Eh
Zero-point correction
0.219981
Eh
Thermal correction to Energy
0.236232
Eh
Thermal correction to Enthalpy
0.237176
Eh
Thermal correction to Gibbs Free Energy
0.173992
Eh
Sum of electronic and zero-point Energies
-812.178387
Eh
Sum of electronic and thermal Energies
-812.162136
Eh
Sum of electronic and thermal Enthalpies
-812.161192
Eh
Sum of electronic and thermal Free Energies
-812.224376
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.9312
29.2856
62.8330
72.4835
111.2322
125.3231
167.7398
173.0147
212.2023
236.1853
259.5246
263.2182
274.9832
334.9244
354.9190
375.1437
385.4466
404.2863
461.3172
471.1311
518.0464
556.7243
572.4394
589.5488
613.6340
626.0552
635.1805
663.4430
710.9488
724.7633
747.6048
752.8955
761.0454
814.2344
830.2406
833.4833
865.5347
892.5107
896.8929
938.3418
955.4532
967.6557
976.7776
1000.4126
1008.3961
1040.0226
1050.8457
1070.8556
1095.3173
1128.6598
1166.1229
1166.8425
1191.6420
1220.3144
1231.2769
1242.6171
1278.5055
1284.2817
1300.2724
1313.8709
1335.3887
1351.0139
1410.7199
1415.4817
1425.9438
1439.6456
1460.4428
1472.3704
1565.5754
1584.8098
1600.6992
1629.7530
1671.7284
2967.9646
3048.2680
3128.6227
3136.2784
3147.8621
3152.6815
3166.7401
3172.2209
3173.6971
3491.0078
3583.7210
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1657
2.7139
1.8648
3.4931
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.0911
-111.7833
-102.7550
12.2557
-4.4962
-7.8451
Report data
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