GENERAL INFO
Title:
000117231
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89674
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 30 O 5
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:
-1192.75881878
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2219
-4.2770
4.1837
7.3226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.8268
-157.5254
-159.6551
-9.7723
-4.1898
-5.8129
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1192.75879459
Eh
Zero-point correction
0.461822
Eh
Thermal correction to Energy
0.493014
Eh
Thermal correction to Enthalpy
0.493959
Eh
Thermal correction to Gibbs Free Energy
0.394735
Eh
Sum of electronic and zero-point Energies
-1192.296972
Eh
Sum of electronic and thermal Energies
-1192.265780
Eh
Sum of electronic and thermal Enthalpies
-1192.264836
Eh
Sum of electronic and thermal Free Energies
-1192.364059
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.7369
16.0657
21.2386
27.4837
29.6961
38.3372
43.3315
50.3656
64.5899
73.6267
95.1812
100.2109
107.2770
109.5348
130.1601
132.7020
141.8238
166.9197
170.5452
174.9429
184.8931
193.6736
212.6722
218.6875
222.8273
245.6755
249.5569
253.8533
276.6398
287.6867
296.7971
310.6239
327.5633
358.8620
363.7092
381.5493
391.5940
397.8548
407.6338
419.5733
437.8834
446.8946
460.9439
494.7568
511.0361
527.6647
549.2441
584.3183
609.6910
654.0346
658.9511
674.0270
702.2049
704.7259
763.6849
781.8801
795.1679
803.9093
811.7955
832.7709
849.0298
858.2442
877.7668
893.7492
917.1852
948.1722
949.6926
962.1201
970.0045
989.6530
993.6896
996.2365
1004.1416
1013.6514
1019.5100
1042.8872
1051.0086
1067.0853
1070.0027
1082.3377
1083.6636
1093.4192
1110.0363
1112.8569
1126.6034
1130.4397
1157.3733
1159.6424
1175.5777
1199.0039
1204.2854
1225.3583
1247.5254
1250.6587
1261.2179
1267.5115
1272.0496
1280.7321
1292.5793
1308.3830
1312.3346
1332.7650
1358.3328
1364.0461
1375.3755
1383.2076
1389.7444
1389.9419
1390.0729
1396.9491
1400.8149
1403.3543
1454.7844
1456.6250
1457.5653
1461.0872
1465.0441
1468.8250
1472.5367
1474.6056
1474.6587
1475.1942
1476.0588
1476.7548
1477.7400
1489.3403
1559.6772
1616.4276
1633.6685
1656.4965
1693.9437
1697.2953
2919.3433
2945.1384
2961.3723
2961.9073
2966.0834
2966.9619
2977.4820
2979.2242
2984.4413
2999.5287
3000.8984
3012.9273
3032.5719
3033.1323
3035.8432
3036.7872
3039.9965
3070.3430
3074.7756
3079.9580
3081.2808
3083.9281
3085.6005
3085.7727
3088.7987
3089.7175
3117.9515
3124.5349
3381.3844
3539.2920
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1715
5.5976
3.4986
7.3233
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.7592
-159.6798
-159.8041
-5.5303
3.2639
7.9006
Report data
This HTML file