GENERAL INFO
Title:
000110268
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89058
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 20 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:
-885.275141424
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3169
-1.3495
0.7369
1.5699
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8157
-121.4595
-121.4450
-0.1376
0.8382
3.5473
JOB
|
Energies
Energy
Value
Units
SCF Done:
-885.275148930
Eh
Zero-point correction
0.333545
Eh
Thermal correction to Energy
0.352976
Eh
Thermal correction to Enthalpy
0.353920
Eh
Thermal correction to Gibbs Free Energy
0.284378
Eh
Sum of electronic and zero-point Energies
-884.941604
Eh
Sum of electronic and thermal Energies
-884.922173
Eh
Sum of electronic and thermal Enthalpies
-884.921229
Eh
Sum of electronic and thermal Free Energies
-884.990771
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-32.8292
24.8468
31.5781
42.2667
46.1973
55.8241
76.6187
123.1918
145.8169
174.6667
187.7279
205.0751
245.8212
281.4299
293.8611
302.7673
314.4758
317.7247
338.7716
352.5564
357.3227
404.5586
410.1133
413.0743
437.2193
444.7334
481.5904
542.9386
561.3736
573.3011
602.5509
616.7602
617.1205
633.3111
672.3519
708.1750
730.4229
759.7346
775.9152
780.5462
787.3415
818.2466
832.3715
855.2574
857.6980
914.0007
927.7386
934.6367
941.2734
956.0381
970.4994
980.4912
987.4338
990.3240
995.9848
998.9515
1004.3198
1008.6152
1026.1053
1054.4528
1070.8486
1075.9169
1092.0156
1108.2528
1113.6716
1155.6197
1158.4380
1172.8665
1195.5818
1196.7601
1227.6834
1246.8299
1299.0285
1304.5872
1321.9448
1365.4894
1375.5451
1379.8439
1397.6670
1398.6855
1403.7239
1417.0156
1433.4976
1452.7702
1465.1332
1469.3153
1472.5788
1482.9835
1487.2902
1487.5422
1493.6516
1588.4223
1593.1649
1608.3840
1611.5140
1623.3662
1659.7818
2977.1111
2980.5826
2990.3564
3072.1711
3072.3790
3075.5693
3083.7472
3086.3054
3103.7044
3107.3551
3118.5101
3124.5677
3132.7552
3138.5856
3146.6149
3150.1889
3161.9896
3163.1149
3168.2275
3222.0653
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2569
-1.3326
-0.7895
1.5701
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8422
-121.2079
-121.6863
-0.4712
0.4419
-3.5332
Report data
This HTML file