GENERAL INFO
Title:
000124466
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90799
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 N 2 O 8
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:
-1137.52138324
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1157
1.6858
2.5796
4.3822
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.5736
-119.7333
-117.6071
-5.5182
-15.1054
11.0490
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1137.52136615
Eh
Zero-point correction
0.259909
Eh
Thermal correction to Energy
0.280053
Eh
Thermal correction to Enthalpy
0.280997
Eh
Thermal correction to Gibbs Free Energy
0.208571
Eh
Sum of electronic and zero-point Energies
-1137.261457
Eh
Sum of electronic and thermal Energies
-1137.241313
Eh
Sum of electronic and thermal Enthalpies
-1137.240369
Eh
Sum of electronic and thermal Free Energies
-1137.312795
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8665
30.9703
39.4259
46.9103
64.8704
85.2412
92.2623
117.5008
152.1835
161.6663
176.6268
186.7801
194.6544
242.4860
247.2261
263.2149
290.8893
295.3099
320.4092
338.3147
351.4268
370.3880
388.6445
411.6136
435.7887
475.7831
511.8833
516.5571
545.6039
587.6076
615.2828
661.3559
677.3128
701.6205
710.4211
723.5703
729.8043
745.6041
783.9896
799.7158
810.4749
845.5275
868.4130
884.2592
954.5011
960.4748
963.2819
969.7318
979.5359
994.2981
1028.7789
1041.0648
1057.7030
1069.8692
1077.8138
1082.3839
1099.5249
1121.3487
1177.7170
1196.3492
1205.4164
1233.3604
1244.8405
1251.1218
1256.4791
1264.4099
1280.7417
1314.7210
1324.4139
1329.3033
1335.6531
1337.7631
1349.8532
1364.2639
1372.9380
1381.4645
1389.2897
1417.0141
1420.0903
1453.6928
1468.5931
1609.5894
1618.0277
1626.7675
1660.5562
2937.8075
2972.2428
2993.6698
2998.5959
3030.9592
3031.9436
3040.5669
3101.2239
3101.5417
3148.4826
3375.2699
3458.9497
3520.2609
3581.0655
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1066
-1.5728
2.6604
4.3821
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.5642
-121.3782
-116.5403
-3.5019
15.4337
-10.7641
Report data
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