GENERAL INFO
Title:
000119075
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89278
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 30 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1005.41400178
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9530
0.6514
-0.4246
3.0536
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-205.0871
-136.3293
-145.0540
8.4538
-21.9357
0.4301
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1005.41401173
Eh
Zero-point correction
0.467054
Eh
Thermal correction to Energy
0.490102
Eh
Thermal correction to Enthalpy
0.491047
Eh
Thermal correction to Gibbs Free Energy
0.416418
Eh
Sum of electronic and zero-point Energies
-1004.946958
Eh
Sum of electronic and thermal Energies
-1004.923909
Eh
Sum of electronic and thermal Enthalpies
-1004.922965
Eh
Sum of electronic and thermal Free Energies
-1004.997593
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.0586
41.4593
58.4229
69.7113
87.1120
107.8472
128.4161
133.0160
139.6552
160.6295
175.6023
189.2636
202.5990
212.6685
218.7948
244.2282
251.0461
268.7771
274.8831
287.6219
301.4879
319.9910
340.1043
355.0305
366.8418
384.4891
404.7600
420.7534
440.4002
450.5766
488.6463
497.7484
506.7066
528.2544
557.0931
562.8473
580.2101
618.4508
630.0480
632.2103
650.8793
670.1938
705.4367
735.9856
741.0990
784.2741
809.9835
816.0393
834.1400
843.6160
871.1053
895.7127
912.0480
918.1182
922.9033
928.7556
939.3361
944.4873
950.8368
954.1257
966.0030
973.0079
992.6310
1004.1740
1022.7763
1027.5396
1030.8017
1041.9257
1048.3227
1052.8632
1069.4848
1079.6627
1095.9332
1116.1133
1127.5123
1129.0007
1136.7352
1142.1807
1168.3028
1180.5472
1189.2866
1197.2822
1199.6804
1214.1871
1227.7655
1229.6413
1238.8522
1253.8188
1268.7705
1275.9432
1277.9326
1285.6814
1292.9286
1300.1129
1302.2416
1312.4282
1320.2318
1325.7408
1327.1538
1331.2237
1334.9502
1340.2634
1353.4356
1355.7100
1367.6205
1369.3178
1388.7898
1404.0558
1426.6395
1443.9203
1444.8831
1451.7911
1458.5768
1459.7721
1465.6995
1467.1760
1471.9831
1479.0540
1480.2108
1486.2278
1491.6621
1494.1481
1575.1834
1596.9888
1622.4221
1629.0071
2906.7252
2918.2675
2941.5685
2952.1588
2971.8551
2973.1594
2977.6805
2980.0044
2986.1591
2988.1530
2990.6540
2992.5472
2995.1442
3013.8011
3016.0534
3043.8163
3045.1670
3050.7546
3051.1534
3061.0124
3061.1160
3076.1796
3078.7000
3080.3725
3088.0440
3091.7725
3095.5571
3118.9521
3132.0567
3198.0604
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9581
-0.6430
-0.4008
3.0536
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-205.1596
-136.4281
-145.4053
8.4239
22.4795
-0.5507
Report data
This HTML file