GENERAL INFO

Title: 000023861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17955
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: -768.466709508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5723 2.3576 0.9624 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8839 -93.1738 -115.3699 -1.6226 -2.6188 -4.7031

JOB |

Energies

Energy Value Units
SCF Done: -768.466726356 Eh
Zero-point correction 0.342727 Eh
Thermal correction to Energy 0.361403 Eh
Thermal correction to Enthalpy 0.362347 Eh
Thermal correction to Gibbs Free Energy 0.293300 Eh
Sum of electronic and zero-point Energies -768.123999 Eh
Sum of electronic and thermal Energies -768.105324 Eh
Sum of electronic and thermal Enthalpies -768.104379 Eh
Sum of electronic and thermal Free Energies -768.173426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6843 -2.2741 0.9729 2.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9323 -93.1541 -115.6008 -2.5377 2.5010 4.4955

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