GENERAL INFO
Title:
000108228
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86130
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 31 O 2
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:
-1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-853.816999696
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
31.6150
-7.9577
-0.8551
32.6123
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-388.1114
-152.4656
-125.2982
66.1385
3.6145
-4.8356
JOB
|
Energies
Energy
Value
Units
SCF Done:
-853.816985536
Eh
Zero-point correction
0.445378
Eh
Thermal correction to Energy
0.470115
Eh
Thermal correction to Enthalpy
0.471059
Eh
Thermal correction to Gibbs Free Energy
0.384053
Eh
Sum of electronic and zero-point Energies
-853.371608
Eh
Sum of electronic and thermal Energies
-853.346871
Eh
Sum of electronic and thermal Enthalpies
-853.345926
Eh
Sum of electronic and thermal Free Energies
-853.432932
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-32.4351
9.7608
13.8188
18.8232
27.2133
31.4960
41.3719
56.1839
64.2420
72.3495
85.7156
88.6208
104.4220
124.3199
131.9665
140.1167
152.8857
156.0153
175.1969
189.8167
221.3466
235.4547
254.3572
268.3598
315.4231
338.3984
366.8265
385.1566
408.7032
444.1948
467.4087
498.1012
501.2537
535.4608
539.3970
629.5645
709.8251
722.5025
725.7365
749.5007
764.3215
784.9336
808.3797
811.4453
829.2678
839.1780
877.6228
883.9508
910.6703
917.2089
949.9167
964.2439
968.2148
975.2708
984.2402
987.7191
997.2079
1021.2222
1036.7960
1044.8885
1057.3653
1064.2654
1067.9501
1070.0331
1071.1438
1086.1175
1087.2844
1099.9294
1112.6564
1157.4691
1169.5109
1176.9517
1194.8438
1199.9974
1209.4111
1213.5043
1232.2715
1239.8280
1250.3230
1254.8032
1257.6070
1262.3616
1267.4756
1274.1264
1276.6253
1280.3320
1284.6743
1287.2538
1288.9677
1292.7833
1296.8212
1310.8315
1321.9250
1329.3637
1332.3338
1335.7816
1339.3947
1354.0444
1391.1170
1433.0232
1449.0994
1454.8423
1455.6326
1457.2640
1458.0015
1462.2143
1463.3871
1467.5175
1472.3647
1477.1538
1477.8677
1481.8025
1488.0992
1534.2887
1671.4147
1676.6471
2931.8891
2941.8109
2947.3413
2948.8202
2949.0746
2950.1274
2950.6457
2955.0744
2958.2398
2960.6454
2964.9296
2970.0410
2973.0166
2982.2812
2982.9169
2995.4625
2996.6280
3000.6749
3004.4108
3015.2627
3017.9803
3028.7312
3034.8652
3036.2702
3046.8076
3059.7273
3061.6438
3066.8729
3071.4000
3076.2541
3080.3583
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-32.3605
-5.0199
0.7817
32.7568
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-399.8959
-142.7949
-125.1336
-44.2538
3.3533
4.1426
Report data
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