GENERAL INFO
Title:
000124433
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90816
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 24 N 2 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:
-920.922625795
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6569
-2.6991
-1.8869
4.2314
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.7368
-115.1661
-126.0615
16.7163
-2.1495
1.0348
JOB
|
Energies
Energy
Value
Units
SCF Done:
-920.922703034
Eh
Zero-point correction
0.383489
Eh
Thermal correction to Energy
0.403338
Eh
Thermal correction to Enthalpy
0.404283
Eh
Thermal correction to Gibbs Free Energy
0.334067
Eh
Sum of electronic and zero-point Energies
-920.539214
Eh
Sum of electronic and thermal Energies
-920.519365
Eh
Sum of electronic and thermal Enthalpies
-920.518420
Eh
Sum of electronic and thermal Free Energies
-920.588636
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8987
30.5710
42.5460
52.6902
82.0023
95.0196
112.1446
145.8067
171.8293
193.3485
202.1938
220.4700
224.1022
240.4394
252.9085
272.7095
290.0470
316.2576
330.6958
377.1895
407.6315
438.2407
448.9825
466.3933
476.3060
498.9903
512.7367
541.8436
570.8350
579.4662
600.8276
608.0284
624.6846
693.4373
719.7338
734.5489
762.9500
781.2611
788.0874
790.7895
827.0584
839.4473
846.8348
876.5071
879.7285
892.2048
895.1823
899.1024
909.8503
920.6320
927.9545
948.5900
961.6626
1010.9284
1022.1053
1040.9961
1050.6480
1052.5213
1060.5388
1073.6683
1080.7207
1087.7826
1104.7667
1113.4393
1126.9957
1137.5584
1147.6288
1168.5973
1175.1210
1207.6207
1217.4062
1218.6471
1221.4619
1242.3834
1247.4592
1256.5377
1260.7717
1272.7302
1292.3891
1309.0066
1313.2497
1335.1281
1336.7378
1340.5190
1342.9546
1347.2152
1362.7521
1366.7176
1368.1352
1379.8492
1397.7668
1418.4062
1443.0683
1457.2862
1458.6692
1463.8338
1465.4144
1467.5647
1472.3014
1474.1426
1482.3096
1490.4768
1510.3055
1583.4745
1623.9443
2815.2871
2824.9214
2895.6551
2956.0609
2965.6188
2968.3412
2969.6933
2989.5021
2993.9871
3014.8593
3028.9007
3031.3127
3040.1058
3052.3301
3064.9625
3079.0315
3129.6625
3149.7118
3169.3272
3175.2891
3227.1163
3381.8192
3550.8971
3613.8838
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8583
-2.3745
-2.0247
4.2317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.2177
-112.5378
-125.9796
16.9367
-0.4517
2.1564
Report data
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