GENERAL INFO

Title: 000114006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -768.456896773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4857 2.1168 -0.2835 2.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5162 -99.0398 -110.3984 3.4287 -4.6412 1.3344

JOB |

Energies

Energy Value Units
SCF Done: -768.456882687 Eh
Zero-point correction 0.346875 Eh
Thermal correction to Energy 0.363253 Eh
Thermal correction to Enthalpy 0.364197 Eh
Thermal correction to Gibbs Free Energy 0.300908 Eh
Sum of electronic and zero-point Energies -768.110008 Eh
Sum of electronic and thermal Energies -768.093630 Eh
Sum of electronic and thermal Enthalpies -768.092686 Eh
Sum of electronic and thermal Free Energies -768.155975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5739 -2.0770 0.3941 2.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8970 -99.3956 -110.6881 -4.4341 5.0604 1.0079

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