GENERAL INFO
Title:
000057755
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35773
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 26 N 2 O 3
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:
-1111.46343349
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4571
2.2627
-3.6034
6.9199
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1186
-161.3625
-141.9762
-10.9140
-11.0531
3.4543
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.46342102
Eh
Zero-point correction
0.423536
Eh
Thermal correction to Energy
0.449473
Eh
Thermal correction to Enthalpy
0.450417
Eh
Thermal correction to Gibbs Free Energy
0.361742
Eh
Sum of electronic and zero-point Energies
-1111.039885
Eh
Sum of electronic and thermal Energies
-1111.013948
Eh
Sum of electronic and thermal Enthalpies
-1111.013004
Eh
Sum of electronic and thermal Free Energies
-1111.101679
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.7489
9.8189
19.4717
30.5451
38.3055
46.0713
51.8331
68.7047
82.3755
86.6199
107.8171
114.5368
130.1441
155.5951
165.7237
181.0319
196.8448
203.0041
228.1284
228.5786
237.2451
267.6085
286.0349
296.3027
332.4796
373.9678
388.3667
400.2125
409.0385
413.7525
420.7475
424.6873
497.8875
505.7448
506.5557
509.6564
539.2779
574.4995
613.9226
628.9021
641.6104
644.5667
675.7236
690.1943
737.7567
752.3014
753.6547
773.3793
799.5982
813.3269
820.7009
826.6846
832.0792
838.6754
861.5184
869.3750
906.4581
912.3557
943.7666
944.1426
953.0706
969.1253
971.4364
976.6382
982.1366
988.0377
996.5793
1022.8609
1024.0722
1048.2642
1062.1735
1070.3758
1080.0406
1084.7698
1091.6339
1118.3357
1143.3307
1143.3765
1153.3614
1167.9125
1183.0812
1185.0356
1190.1755
1199.4058
1219.9282
1239.8091
1252.0861
1260.9816
1278.3117
1278.9877
1290.7588
1296.6468
1317.1377
1324.8917
1328.9875
1337.2855
1346.7164
1357.7785
1368.9398
1375.1962
1387.9648
1392.6242
1405.5201
1433.1354
1445.4061
1468.3590
1469.5677
1473.2258
1476.0157
1478.2093
1478.3841
1485.3684
1486.0452
1499.7082
1509.6282
1526.7756
1571.1298
1587.2877
1616.1903
1626.7566
1634.7269
2882.8607
2932.9096
2961.5220
2971.5385
2974.4270
2975.9433
2996.6638
3007.8480
3010.9766
3028.0336
3036.5211
3072.3360
3077.8109
3099.5769
3110.6449
3118.0423
3120.8380
3135.3982
3148.5530
3150.2257
3158.3147
3164.6186
3173.8756
3524.2912
3559.6857
3567.8359
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.6042
1.9544
3.5575
6.9197
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.0753
-161.6459
-142.0913
9.7677
-11.9847
-4.5794
Report data
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