GENERAL INFO
Title:
000065770
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38338
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 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:
-886.258143535
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1226
-0.5454
3.6408
3.8488
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.6701
-126.3132
-129.1850
-6.1510
2.5039
8.3170
JOB
|
Energies
Energy
Value
Units
SCF Done:
-886.258092709
Eh
Zero-point correction
0.424500
Eh
Thermal correction to Energy
0.447081
Eh
Thermal correction to Enthalpy
0.448026
Eh
Thermal correction to Gibbs Free Energy
0.370922
Eh
Sum of electronic and zero-point Energies
-885.833592
Eh
Sum of electronic and thermal Energies
-885.811011
Eh
Sum of electronic and thermal Enthalpies
-885.810067
Eh
Sum of electronic and thermal Free Energies
-885.887171
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-27.2855
16.9177
21.6097
36.1324
48.5673
58.2211
82.8504
96.4272
105.1016
108.3571
135.0985
162.5137
168.0629
173.0633
188.3255
201.0603
218.0193
231.1126
237.3018
261.5467
270.8777
284.5065
292.4805
315.7649
321.9323
348.3470
384.4477
445.4358
485.8047
498.4215
517.1391
540.8569
557.5913
565.6616
573.7695
592.4609
636.4658
681.8488
711.3111
735.3754
739.1740
774.3726
796.6641
838.6110
848.6270
864.7423
878.9025
893.1183
900.4435
924.5719
929.9859
937.9072
949.1800
955.3813
986.8349
1014.1767
1020.3283
1021.7774
1039.5090
1044.9291
1046.7853
1051.8132
1070.5898
1074.5452
1083.0095
1090.4645
1116.2309
1136.7868
1147.6192
1151.8419
1177.2057
1178.9802
1205.5158
1226.6903
1233.3289
1243.0449
1253.5393
1260.6207
1280.8733
1285.6905
1294.4786
1302.6740
1314.7050
1324.7724
1334.1458
1341.8552
1346.8920
1369.1134
1375.7158
1392.5011
1396.3881
1397.1995
1399.8895
1415.5068
1445.4571
1449.1330
1453.3403
1462.9772
1463.7919
1466.2004
1469.4294
1471.5823
1473.2306
1475.8348
1478.2543
1478.5530
1488.0866
1489.3069
1493.5749
1495.7837
1598.5995
1619.1420
1632.0432
2810.3921
2844.5619
2863.9934
2959.3465
2964.0065
2972.6369
2974.0810
2976.7902
2977.8248
2997.9868
3007.1881
3011.6309
3021.8519
3037.9026
3038.0307
3044.3224
3053.5201
3058.3824
3071.0004
3073.7289
3083.2474
3085.3552
3085.9045
3087.5106
3100.0093
3114.7433
3119.0169
3503.7366
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0862
1.5385
3.3559
3.8483
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.8728
-131.5133
-124.6910
-5.5126
-0.9566
-7.5937
Report data
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