GENERAL INFO
Title:
000059033
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37975
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 N 2 O 6
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:
-985.940483015
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.1332
-3.4085
-1.7209
7.2246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.0219
-125.0842
-107.3386
-1.8016
-8.3496
-3.9842
JOB
|
Energies
Energy
Value
Units
SCF Done:
-985.940464280
Eh
Zero-point correction
0.226581
Eh
Thermal correction to Energy
0.244575
Eh
Thermal correction to Enthalpy
0.245519
Eh
Thermal correction to Gibbs Free Energy
0.178431
Eh
Sum of electronic and zero-point Energies
-985.713884
Eh
Sum of electronic and thermal Energies
-985.695889
Eh
Sum of electronic and thermal Enthalpies
-985.694945
Eh
Sum of electronic and thermal Free Energies
-985.762034
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0295
34.9576
43.6867
58.8459
75.7809
98.5302
108.6609
121.9376
162.0656
186.8049
194.2431
224.1739
236.2193
267.1842
290.1618
298.2809
325.3506
339.6363
394.9224
419.9746
441.7623
474.1371
524.6833
538.8423
557.8836
566.1166
577.5594
587.3976
595.6978
663.1090
688.8195
728.6073
732.3956
743.6650
794.9847
836.1104
849.0972
874.2612
874.7914
894.7694
924.6555
936.8502
958.6619
979.2349
995.2577
1028.4009
1066.4291
1089.9413
1093.9433
1116.2406
1140.9267
1171.5069
1183.8265
1201.5807
1218.6685
1247.3769
1253.4456
1266.9565
1297.4049
1302.7775
1346.0852
1361.8074
1373.6535
1387.3016
1401.9326
1452.2014
1463.8359
1466.6000
1471.9019
1474.3737
1484.4210
1503.9058
1567.7688
1587.7804
1684.6038
2976.1678
2993.0018
2995.9987
3029.6963
3088.7338
3092.9689
3100.8390
3105.6687
3116.2492
3240.9338
3273.5438
3495.1711
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2032
-3.4961
1.2234
7.2249
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.6645
-125.6850
-107.3462
2.2703
-8.1576
2.5915
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