GENERAL INFO
Title:
000146935
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87240
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 24 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:
-1072.21330775
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9520
6.8428
-2.3865
7.3092
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.3129
-156.9545
-145.7220
-3.9561
-6.7259
5.0717
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1072.21332076
Eh
Zero-point correction
0.396048
Eh
Thermal correction to Energy
0.419807
Eh
Thermal correction to Enthalpy
0.420751
Eh
Thermal correction to Gibbs Free Energy
0.341452
Eh
Sum of electronic and zero-point Energies
-1071.817273
Eh
Sum of electronic and thermal Energies
-1071.793514
Eh
Sum of electronic and thermal Enthalpies
-1071.792570
Eh
Sum of electronic and thermal Free Energies
-1071.871868
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.4179
31.7387
40.7146
47.3667
58.1601
68.9633
81.3123
94.3007
115.5060
128.1292
151.9842
166.3004
179.1943
190.4231
204.4526
228.1751
231.4503
264.4542
274.2278
295.8512
316.1276
341.6499
344.8262
363.3746
376.8228
385.7058
408.0934
423.5903
444.1439
446.1204
468.9872
471.5516
499.7184
519.2586
557.4302
566.9231
572.0446
592.1038
611.7332
628.8584
654.3679
695.6763
717.8321
721.7583
728.3578
737.9508
762.2781
776.6289
791.1587
798.5469
799.1092
820.1325
835.3429
858.4563
880.9907
909.2033
910.4871
937.2368
945.3565
952.4763
962.6133
979.9212
989.7983
1001.9972
1031.8049
1035.3355
1041.8446
1062.0614
1080.2040
1085.5178
1104.2641
1115.7022
1127.1697
1152.1079
1158.3719
1165.8101
1179.7085
1187.3380
1192.2832
1199.7766
1219.9408
1250.3456
1253.8825
1266.8373
1272.3694
1275.5437
1298.5602
1305.0886
1321.9317
1327.4643
1335.0013
1340.2999
1354.1280
1368.5894
1385.0552
1386.8785
1406.4993
1421.9480
1426.6833
1451.4117
1467.8888
1475.2566
1476.7066
1479.7632
1484.0604
1490.4555
1494.9195
1521.7990
1578.1163
1596.3142
1605.3497
1611.3170
1629.2811
1634.8783
2842.0307
2870.6439
2977.1019
2979.8023
2983.3082
2987.6144
3013.6747
3027.3691
3044.3543
3052.4081
3068.2990
3090.3328
3103.2448
3104.9584
3110.2419
3123.3771
3144.0082
3146.7670
3168.3922
3388.1094
3441.1118
3476.9488
3574.0243
3621.0997
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8859
6.8776
2.3100
7.3091
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.3012
-157.0682
-145.9031
-5.5863
-6.9256
-2.8606
Report data
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