GENERAL INFO

Title: 000054043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.645715373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7308 -0.3186 -1.8770 2.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3700 -106.8959 -116.1874 3.4661 1.0826 -2.2534

JOB |

Energies

Energy Value Units
SCF Done: -843.645680974 Eh
Zero-point correction 0.346143 Eh
Thermal correction to Energy 0.364563 Eh
Thermal correction to Enthalpy 0.365507 Eh
Thermal correction to Gibbs Free Energy 0.296921 Eh
Sum of electronic and zero-point Energies -843.299538 Eh
Sum of electronic and thermal Energies -843.281118 Eh
Sum of electronic and thermal Enthalpies -843.280174 Eh
Sum of electronic and thermal Free Energies -843.348760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7278 -0.0435 -1.9065 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6746 -106.5744 -116.5671 3.1614 -1.4466 0.6057

Report data Creative Commons License
This HTML file Creative Commons License