GENERAL INFO
Title:
000066480
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39416
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 10 Br 1 N 1 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:
-795.201381772
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1997
3.7005
0.0046
4.3049
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.6183
-125.5766
-122.3530
7.7181
0.0014
0.0059
JOB
|
Energies
Energy
Value
Units
SCF Done:
-795.201444543
Eh
Zero-point correction
0.210468
Eh
Thermal correction to Energy
0.226092
Eh
Thermal correction to Enthalpy
0.227036
Eh
Thermal correction to Gibbs Free Energy
0.166693
Eh
Sum of electronic and zero-point Energies
-794.990977
Eh
Sum of electronic and thermal Energies
-794.975353
Eh
Sum of electronic and thermal Enthalpies
-794.974409
Eh
Sum of electronic and thermal Free Energies
-795.034751
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.9601
45.0271
102.5464
128.9000
137.0533
137.8906
184.8189
201.9273
215.8381
234.1267
268.9548
304.8707
333.6131
349.2473
360.4358
387.4078
420.8438
423.2728
433.6576
470.5711
476.6692
482.8752
525.7021
568.9082
591.8135
605.1784
653.1456
675.4106
699.6575
733.4765
748.4518
765.7637
807.3026
810.3384
861.0097
870.4609
882.5445
899.2292
938.5758
967.8558
990.0675
999.0590
1015.3733
1032.3676
1043.2953
1047.3833
1090.6101
1145.4585
1170.9805
1179.2362
1212.5546
1248.8841
1279.4372
1302.0392
1336.8852
1360.9788
1387.5750
1392.8931
1404.1866
1419.9782
1445.2509
1470.7931
1472.1197
1475.5410
1504.6143
1534.7909
1560.2959
1569.7659
1600.8645
1610.6090
1611.3388
2961.0328
3031.2651
3095.2721
3136.0727
3150.9011
3152.9672
3166.0140
3173.9898
3235.8933
3630.7208
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6903
4.2495
0.0046
4.3052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.3316
-111.3068
-122.3564
17.7122
-0.0037
0.0069
Report data
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