GENERAL INFO

Title: 000027553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -613.660165238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0493 -1.2855 0.9468 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9084 -75.7954 -94.8811 0.7828 -3.0548 -0.3299

JOB |

Energies

Energy Value Units
SCF Done: -613.660170590 Eh
Zero-point correction 0.262888 Eh
Thermal correction to Energy 0.276020 Eh
Thermal correction to Enthalpy 0.276965 Eh
Thermal correction to Gibbs Free Energy 0.223460 Eh
Sum of electronic and zero-point Energies -613.397282 Eh
Sum of electronic and thermal Energies -613.384150 Eh
Sum of electronic and thermal Enthalpies -613.383206 Eh
Sum of electronic and thermal Free Energies -613.436711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0746 1.2666 0.9161 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1634 -75.7233 -94.9731 0.8544 2.8219 0.0023

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