GENERAL INFO
Title:
000113960
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87337
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 20 N 2 O 1
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:
-577.028025442
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2471
2.1986
-2.5640
3.3866
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.5826
-83.4588
-78.8062
3.6782
-12.3049
3.4593
JOB
|
Energies
Energy
Value
Units
SCF Done:
-577.028026458
Eh
Zero-point correction
0.293611
Eh
Thermal correction to Energy
0.307725
Eh
Thermal correction to Enthalpy
0.308669
Eh
Thermal correction to Gibbs Free Energy
0.251456
Eh
Sum of electronic and zero-point Energies
-576.734416
Eh
Sum of electronic and thermal Energies
-576.720301
Eh
Sum of electronic and thermal Enthalpies
-576.719357
Eh
Sum of electronic and thermal Free Energies
-576.776571
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.1500
35.0491
45.8402
86.9242
117.2691
151.3605
205.4659
228.3701
240.5683
281.0878
289.8378
355.8848
380.8912
413.7566
429.2519
443.6546
449.2382
491.4589
512.6301
527.3065
578.4532
610.8017
665.1494
719.1736
789.2338
803.5447
842.1540
856.2805
867.3537
875.7797
916.6440
952.4549
958.1997
973.1029
995.5157
1027.5952
1047.4628
1064.7152
1069.6804
1098.5282
1108.6646
1121.2782
1140.9147
1149.0657
1157.9388
1185.2965
1230.1486
1244.3499
1259.4156
1264.6710
1271.1741
1287.7841
1302.3228
1330.2897
1333.8005
1343.0040
1347.3060
1355.6411
1356.5918
1372.4196
1385.9438
1388.6432
1451.7629
1452.0380
1460.9171
1464.7793
1467.3316
1476.3948
1484.4481
1489.6937
1501.7746
1590.2886
1636.0667
2815.8663
2820.6986
2835.8121
2960.5175
2966.9997
2981.7514
2984.2934
2984.6645
3001.1070
3029.3337
3032.1003
3041.4736
3051.0771
3055.4073
3061.0381
3069.1088
3078.9221
3086.1447
3516.5099
3674.4310
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2612
2.3280
2.4455
3.3865
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.7523
-83.0391
-79.9592
-4.8827
-12.0459
-2.8425
Report data
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