GENERAL INFO

Title: 000059236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.101599774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8522 -2.7489 -0.8753 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1328 -91.3197 -98.3864 0.2820 -1.1930 -0.5946

JOB |

Energies

Energy Value Units
SCF Done: -654.101618290 Eh
Zero-point correction 0.311504 Eh
Thermal correction to Energy 0.326528 Eh
Thermal correction to Enthalpy 0.327473 Eh
Thermal correction to Gibbs Free Energy 0.269128 Eh
Sum of electronic and zero-point Energies -653.790115 Eh
Sum of electronic and thermal Energies -653.775090 Eh
Sum of electronic and thermal Enthalpies -653.774146 Eh
Sum of electronic and thermal Free Energies -653.832490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7923 2.8201 -0.8414 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3936 -91.6536 -98.3551 0.9741 1.0725 0.7656

Report data Creative Commons License
This HTML file Creative Commons License