GENERAL INFO
Title:
000056306
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36577
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 15 Br 1 N 2 O 3
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:
-851.902989338
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2230
1.6223
1.7322
3.2518
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.6831
-117.8812
-125.4277
-0.1557
-5.6909
5.8749
JOB
|
Energies
Energy
Value
Units
SCF Done:
-851.903013377
Eh
Zero-point correction
0.262458
Eh
Thermal correction to Energy
0.281514
Eh
Thermal correction to Enthalpy
0.282458
Eh
Thermal correction to Gibbs Free Energy
0.212828
Eh
Sum of electronic and zero-point Energies
-851.640555
Eh
Sum of electronic and thermal Energies
-851.621500
Eh
Sum of electronic and thermal Enthalpies
-851.620555
Eh
Sum of electronic and thermal Free Energies
-851.690185
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8312
37.8479
44.1966
50.3557
69.4692
85.1832
100.0651
134.7567
145.3832
166.7278
179.2299
213.3832
224.4691
240.2315
271.2826
273.3585
307.9386
313.9252
328.1692
357.7029
366.2917
404.9078
407.8469
472.7560
479.5353
506.8307
541.1326
591.0033
622.2644
653.7664
676.7415
687.7180
699.4554
727.2876
731.6973
769.9767
819.1241
831.4999
835.3033
855.1779
912.1424
947.1925
960.6489
971.9642
988.7202
995.0960
1009.6156
1032.3341
1058.7318
1062.4942
1081.6818
1100.7970
1110.7192
1136.8183
1149.8912
1189.0360
1193.3286
1206.4161
1228.4885
1250.8193
1287.3487
1297.0241
1312.9800
1328.3253
1354.9958
1363.2227
1366.6637
1381.7994
1387.5916
1394.0904
1403.9249
1445.4801
1466.7692
1470.8205
1479.4466
1481.3689
1484.3526
1577.2993
1594.0838
1652.8637
1709.2106
2956.4537
2979.3717
3004.1190
3018.6800
3028.8542
3055.2325
3076.6202
3088.7690
3091.9536
3148.0410
3154.2170
3170.2126
3174.9867
3577.9309
3605.9792
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3986
2.0699
0.7281
3.2508
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9330
-113.8249
-128.7779
-0.9257
-3.8798
0.0877
Report data
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