GENERAL INFO
Title:
000110752
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88872
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 22 N 2 O 3 Si 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:
-941.766834605
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3539
-1.1071
0.7202
3.6046
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.5023
-91.7337
-86.9470
-0.8553
5.8235
2.8053
JOB
|
Energies
Energy
Value
Units
SCF Done:
-941.766843133
Eh
Zero-point correction
0.307426
Eh
Thermal correction to Energy
0.328571
Eh
Thermal correction to Enthalpy
0.329515
Eh
Thermal correction to Gibbs Free Energy
0.255624
Eh
Sum of electronic and zero-point Energies
-941.459417
Eh
Sum of electronic and thermal Energies
-941.438272
Eh
Sum of electronic and thermal Enthalpies
-941.437328
Eh
Sum of electronic and thermal Free Energies
-941.511219
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.0072
44.0026
48.5750
52.2091
63.9589
75.6410
77.4820
86.8909
91.4688
104.1134
116.1673
118.5723
133.5781
148.3400
168.4573
188.4758
214.0495
227.0505
246.7076
258.8026
278.5207
287.0105
312.2171
351.1402
363.5012
418.5805
485.8121
562.2607
563.6528
653.7594
681.8117
705.9186
714.7603
756.7096
786.6507
813.0742
850.2265
899.9531
960.6612
1001.2883
1032.6592
1037.9720
1041.8925
1051.0431
1064.4483
1083.6723
1088.7349
1119.9790
1123.6912
1124.9653
1128.1202
1144.4864
1146.0237
1149.0309
1158.1828
1194.8596
1234.0906
1267.1852
1280.5153
1305.9500
1330.5962
1332.6330
1345.1854
1356.4703
1376.8897
1415.4498
1439.1362
1441.9905
1446.2486
1455.3787
1470.0943
1471.0163
1473.8549
1473.9415
1475.6847
1478.0950
1478.2927
1478.8161
1644.3824
1647.9574
2908.3861
2949.2451
2952.9075
2953.8395
2962.6420
2972.7571
2982.3934
2984.9464
3010.9003
3031.7450
3033.5983
3041.5948
3045.8326
3048.4680
3056.7419
3084.6339
3087.0953
3088.7724
3430.0229
3432.1988
3556.0818
3578.0521
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2957
0.7529
-1.2509
3.6046
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.7103
-87.8244
-90.9189
-2.0590
-5.6870
3.6150
Report data
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