GENERAL INFO

Title: 000249843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.485755987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8293 -1.7686 -0.0662 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1934 -78.7267 -102.6231 3.6802 -0.3158 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -650.485752100 Eh
Zero-point correction 0.242328 Eh
Thermal correction to Energy 0.256632 Eh
Thermal correction to Enthalpy 0.257576 Eh
Thermal correction to Gibbs Free Energy 0.199051 Eh
Sum of electronic and zero-point Energies -650.243424 Eh
Sum of electronic and thermal Energies -650.229120 Eh
Sum of electronic and thermal Enthalpies -650.228176 Eh
Sum of electronic and thermal Free Energies -650.286701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8125 -1.7764 0.0656 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2098 -78.7984 -102.6225 -3.7876 -0.3328 0.0147

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