GENERAL INFO
Title:
000104479
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87202
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 28 N 2 O 1
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:
-1114.53994812
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0496
3.7706
-0.1788
3.9180
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.3723
-134.5911
-153.3619
13.5554
9.2977
2.2151
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1114.53988198
Eh
Zero-point correction
0.459288
Eh
Thermal correction to Energy
0.486315
Eh
Thermal correction to Enthalpy
0.487260
Eh
Thermal correction to Gibbs Free Energy
0.396717
Eh
Sum of electronic and zero-point Energies
-1114.080594
Eh
Sum of electronic and thermal Energies
-1114.053567
Eh
Sum of electronic and thermal Enthalpies
-1114.052622
Eh
Sum of electronic and thermal Free Energies
-1114.143165
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9388
15.8267
21.3145
25.1029
31.2131
34.2785
62.9552
76.1864
77.1058
82.4784
83.4825
104.2877
111.3404
133.4448
163.5617
184.2885
191.2091
196.3709
203.8320
206.3219
217.5951
234.0922
260.7844
297.1598
329.9208
339.3612
353.0420
402.3928
415.1243
417.4824
418.0814
430.9666
462.1185
468.9328
471.0867
492.4299
514.1949
537.6893
551.8160
578.9458
612.9706
615.7484
633.3490
638.3924
701.4845
702.6926
716.8559
738.0245
739.0769
747.0160
793.9161
805.7219
808.6676
811.6505
815.3232
837.9839
856.6196
873.0473
908.1671
920.8807
941.2146
944.1505
945.4281
952.5167
956.9637
971.8052
978.5999
989.5939
993.6922
998.3477
1001.7876
1016.8716
1020.6974
1030.3555
1056.5517
1057.9360
1083.0773
1109.4037
1109.7547
1110.4468
1112.4055
1128.1338
1130.7289
1163.3431
1165.4778
1169.9005
1181.0900
1184.2845
1193.3614
1194.6926
1215.5499
1215.8752
1223.7572
1263.2542
1265.7508
1273.9215
1275.6682
1315.7766
1317.6260
1335.2938
1356.7900
1357.8645
1359.5282
1377.0340
1387.1479
1391.0372
1422.0248
1425.1328
1436.6497
1437.1342
1437.7078
1459.0306
1459.7045
1462.7238
1462.8947
1472.0793
1473.1083
1473.8064
1484.6263
1493.7429
1494.9513
1506.4205
1507.6569
1526.5484
1528.2472
1564.8408
1567.6897
1593.3386
1617.2940
1631.1179
1634.5169
2883.4960
2909.2158
2929.3183
2933.5748
2938.4258
2942.4450
2955.1555
2991.4371
2994.6304
2996.5865
3001.1161
3090.1818
3093.0228
3099.5338
3102.7312
3104.8188
3108.4557
3122.3013
3126.6858
3132.9289
3136.2795
3145.7923
3155.2658
3160.0351
3160.5707
3164.9168
3169.0004
3173.1927
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0576
-3.8904
0.4627
3.9182
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.2733
-142.6824
-154.1399
-11.1404
-7.1003
-1.7819
Report data
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