GENERAL INFO
Title:
000105527
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86726
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 15 Br 1 N 2 O 4
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:
-1231.52156518
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2099
3.4480
-0.0137
4.7109
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.2167
-169.8162
-168.7979
17.1644
-0.2613
-0.1101
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1231.52157981
Eh
Zero-point correction
0.312989
Eh
Thermal correction to Energy
0.336314
Eh
Thermal correction to Enthalpy
0.337258
Eh
Thermal correction to Gibbs Free Energy
0.256873
Eh
Sum of electronic and zero-point Energies
-1231.208591
Eh
Sum of electronic and thermal Energies
-1231.185266
Eh
Sum of electronic and thermal Enthalpies
-1231.184322
Eh
Sum of electronic and thermal Free Energies
-1231.264706
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.9817
19.3072
33.1214
36.2146
43.1700
79.6825
98.6591
105.7877
146.2404
160.5781
161.7045
177.3358
198.7097
199.4547
202.4223
245.6917
282.2954
299.8740
327.9101
337.8219
359.4172
361.7543
376.5032
385.0620
402.9827
419.9285
435.7957
439.6249
447.7474
458.5808
466.3542
483.9748
494.3796
504.4613
521.0952
528.4060
544.5722
559.1913
593.5509
615.4928
617.6977
649.9957
677.2372
702.8816
720.4800
729.6453
744.9446
753.5494
760.6127
809.1166
815.7622
826.3396
826.8832
829.1736
833.4400
853.1923
854.8003
871.9418
922.3590
944.8235
951.7172
953.0642
966.7095
977.8524
985.2635
990.5381
998.0265
1026.7067
1029.7688
1064.5413
1087.9041
1099.5162
1127.9610
1158.6528
1173.6903
1187.5869
1191.8956
1204.0396
1217.3990
1233.6207
1243.1170
1271.0105
1286.6956
1304.6047
1317.8570
1325.8782
1339.4789
1356.2482
1371.6603
1385.1664
1385.2233
1403.5732
1415.5820
1439.4223
1440.1390
1457.4983
1481.5182
1487.0439
1502.4574
1512.8849
1526.9999
1545.5992
1581.5199
1588.1917
1596.1913
1607.2206
1616.1545
1632.2547
2385.9030
2940.4895
2983.7682
3121.5781
3122.9012
3135.8132
3138.8152
3148.7414
3156.8218
3165.0053
3178.2700
3182.6021
3234.7811
3531.6364
3604.7112
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1383
-4.1979
-0.0028
4.7111
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.4185
-180.7854
-168.7986
-6.4793
0.1651
-0.0606
Report data
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