GENERAL INFO
Title:
000055508
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37043
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:
-780.141798274
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.4828
-0.6738
-0.0001
7.5131
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.4787
-86.1611
-100.0509
2.2375
-0.0002
-0.0026
JOB
|
Energies
Energy
Value
Units
SCF Done:
-780.141798210
Eh
Zero-point correction
0.189724
Eh
Thermal correction to Energy
0.202883
Eh
Thermal correction to Enthalpy
0.203828
Eh
Thermal correction to Gibbs Free Energy
0.149737
Eh
Sum of electronic and zero-point Energies
-779.952074
Eh
Sum of electronic and thermal Energies
-779.938915
Eh
Sum of electronic and thermal Enthalpies
-779.937971
Eh
Sum of electronic and thermal Free Energies
-779.992061
Eh
IR spectrum
Selected frequency:
.... select ....
Base
50.6079
65.6790
89.4453
144.3331
156.2751
200.2077
205.2908
250.7557
300.7042
311.9365
327.7490
338.2576
415.7888
424.1117
481.5585
505.9618
513.7922
548.1504
575.1780
596.5276
601.6855
674.6521
688.6475
691.5509
698.5699
743.6493
760.6868
782.0063
793.2334
825.1748
862.8940
887.1068
957.9059
976.0292
979.1119
997.4470
1025.5677
1037.8426
1041.9641
1079.9165
1118.4117
1132.2566
1146.7416
1178.5075
1206.4221
1231.9065
1257.8387
1271.5609
1311.6856
1338.8789
1384.9276
1396.9881
1400.6406
1429.4102
1442.7077
1452.2699
1467.7451
1491.1210
1536.8095
1550.2083
1579.3891
1593.4417
1630.8036
2983.6636
3057.2521
3128.2772
3135.2892
3141.0221
3142.5114
3163.0093
3184.6465
3185.0159
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.4800
-0.7041
-0.0001
7.5130
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.9203
-86.2382
-100.0509
2.5945
-0.0005
-0.0026
Report data
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