GENERAL INFO

Title: 000019026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 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: -652.904527798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3344 -1.3738 -0.5444 1.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1281 -83.1901 -97.5326 10.3614 -0.2083 -1.5789

JOB |

Energies

Energy Value Units
SCF Done: -652.904685386 Eh
Zero-point correction 0.292103 Eh
Thermal correction to Energy 0.305763 Eh
Thermal correction to Enthalpy 0.306708 Eh
Thermal correction to Gibbs Free Energy 0.251125 Eh
Sum of electronic and zero-point Energies -652.612583 Eh
Sum of electronic and thermal Energies -652.598922 Eh
Sum of electronic and thermal Enthalpies -652.597978 Eh
Sum of electronic and thermal Free Energies -652.653561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 1.1525 0.8833 1.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4906 -84.7976 -97.4905 -10.7613 -2.7035 1.8759

Report data Creative Commons License
This HTML file Creative Commons License