GENERAL INFO
Title:
000119220
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89197
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 9 N 1 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:
-780.180340360
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5518
2.7980
0.0000
8.9979
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.3275
-97.5015
-99.9632
-7.5527
0.0069
0.0023
JOB
|
Energies
Energy
Value
Units
SCF Done:
-780.180340889
Eh
Zero-point correction
0.188592
Eh
Thermal correction to Energy
0.201946
Eh
Thermal correction to Enthalpy
0.202890
Eh
Thermal correction to Gibbs Free Energy
0.148656
Eh
Sum of electronic and zero-point Energies
-779.991749
Eh
Sum of electronic and thermal Energies
-779.978395
Eh
Sum of electronic and thermal Enthalpies
-779.977450
Eh
Sum of electronic and thermal Free Energies
-780.031685
Eh
IR spectrum
Selected frequency:
.... select ....
Base
47.8028
77.6654
103.2847
143.0956
170.8765
193.7842
235.8951
241.7434
261.2247
303.9203
312.0836
359.2091
428.3931
435.8964
440.8225
464.8130
470.6881
517.4693
551.7593
568.1409
608.9937
619.6488
639.2053
693.6467
720.6532
720.8553
756.1024
792.7152
813.6745
824.6553
839.8165
867.9185
877.4813
878.6247
927.5324
953.6754
985.9652
995.2263
1076.1523
1101.6005
1113.0222
1131.2303
1140.6897
1166.8139
1205.3463
1220.6169
1254.8530
1266.3577
1297.7751
1339.0543
1365.2072
1406.7539
1437.4279
1442.9094
1467.0508
1469.4344
1472.1905
1477.6101
1534.5340
1549.0157
1568.6664
1607.2065
1654.4030
2966.8819
3058.0472
3134.6230
3144.4780
3160.0116
3167.8897
3173.1853
3180.1374
3186.0038
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5667
2.7524
0.0000
8.9980
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.1609
-97.3671
-99.9632
-7.7728
0.0059
0.0019
Report data
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