GENERAL INFO
Title:
000116619
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89822
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 18 O 5 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:
-1056.46627065
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0283
2.0308
-2.0472
2.8837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.5057
-98.3310
-93.7996
1.3678
2.3087
1.2826
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1056.46622700
Eh
Zero-point correction
0.267180
Eh
Thermal correction to Energy
0.288889
Eh
Thermal correction to Enthalpy
0.289834
Eh
Thermal correction to Gibbs Free Energy
0.213990
Eh
Sum of electronic and zero-point Energies
-1056.199047
Eh
Sum of electronic and thermal Energies
-1056.177338
Eh
Sum of electronic and thermal Enthalpies
-1056.176393
Eh
Sum of electronic and thermal Free Energies
-1056.252237
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4202
32.4031
39.9077
47.6072
53.1175
54.5432
63.5319
91.2832
94.5458
102.5480
113.9457
120.3391
143.2062
177.6915
181.9197
206.1528
224.0144
243.0796
251.2867
264.9071
296.6682
333.6478
337.2355
357.8090
380.4270
425.2030
444.7221
471.1807
535.5174
541.0894
562.5040
567.9247
601.6010
614.0416
665.1943
671.6835
740.6426
798.5287
894.7786
903.5060
908.1501
916.5007
955.3390
993.6801
996.8212
1002.3062
1003.9571
1018.8850
1024.4580
1029.6795
1033.2720
1042.4231
1043.0197
1177.9898
1197.3350
1223.0644
1253.6597
1260.5233
1263.7933
1374.8781
1379.9025
1380.3251
1381.1678
1401.5928
1411.8115
1445.8662
1449.7279
1450.6116
1451.7513
1453.7254
1465.5663
1467.9790
1471.6403
1474.3439
1496.9684
1611.4037
1637.9793
1640.4720
2982.0928
2986.0424
2992.1341
3006.8833
3007.2603
3079.1947
3085.3175
3085.5921
3089.9583
3094.7504
3095.5552
3096.3107
3097.5959
3102.2920
3132.1255
3142.3997
3142.8506
3195.9830
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4866
-1.9113
-2.1044
2.8841
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.3925
-98.9207
-93.6355
-2.2571
0.7764
-1.7065
Report data
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