GENERAL INFO
Title:
000117224
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89679
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 24 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:
-881.001447393
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1686
-0.1858
-0.0487
0.2556
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.2493
-102.3636
-115.7568
-2.9488
-15.6194
-13.3605
JOB
|
Energies
Energy
Value
Units
SCF Done:
-881.001459006
Eh
Zero-point correction
0.358393
Eh
Thermal correction to Energy
0.380177
Eh
Thermal correction to Enthalpy
0.381121
Eh
Thermal correction to Gibbs Free Energy
0.304631
Eh
Sum of electronic and zero-point Energies
-880.643066
Eh
Sum of electronic and thermal Energies
-880.621282
Eh
Sum of electronic and thermal Enthalpies
-880.620338
Eh
Sum of electronic and thermal Free Energies
-880.696828
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.0616
9.8629
29.0743
39.8040
48.3080
55.2225
60.5609
83.2742
95.3456
103.5370
112.7324
134.8447
147.0017
169.1669
180.2075
187.7589
226.1057
230.4742
243.0943
248.3025
270.0188
288.7874
313.3306
321.5271
341.8725
414.0263
482.3347
487.2922
507.4509
510.7400
521.2392
549.0504
567.9561
616.4696
668.8705
698.4374
704.6423
726.3639
762.2929
771.7868
795.7281
844.3465
876.5639
883.1263
898.2908
899.7285
931.0886
959.2941
997.3018
1002.1603
1022.2957
1035.5217
1056.4745
1057.9845
1075.2452
1080.1290
1100.6769
1108.3101
1126.6405
1144.6681
1164.0120
1166.8684
1202.9104
1212.7287
1220.1137
1231.8620
1245.3483
1270.7057
1286.7299
1290.1872
1300.8037
1309.5827
1339.7810
1355.5401
1360.4606
1361.8034
1374.2802
1390.6010
1394.2402
1429.0944
1455.9125
1460.2332
1464.7708
1469.8374
1472.6086
1475.0695
1477.6658
1483.5072
1484.5117
1484.8161
1487.6800
1490.3670
1518.3082
1587.7426
1673.2087
1683.2110
2962.7386
2967.6012
2971.7729
2975.6898
2976.0541
2982.0468
2983.7430
3001.7467
3014.2526
3015.1323
3018.9785
3032.8985
3042.6240
3052.1728
3068.3993
3071.0151
3073.2087
3076.8355
3080.7118
3081.5940
3109.9363
3559.2853
3578.5825
3717.6475
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1122
0.2225
0.0575
0.2557
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.5480
-102.6793
-117.1547
1.6697
11.3547
-16.6250
Report data
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