GENERAL INFO

Title: 000257972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N
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: -557.176590982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9839 -0.0001 0.0002 1.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0526 -78.3402 -78.7888 -0.0001 0.0007 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -557.176590982 Eh
Zero-point correction 0.219686 Eh
Thermal correction to Energy 0.231855 Eh
Thermal correction to Enthalpy 0.232799 Eh
Thermal correction to Gibbs Free Energy 0.178877 Eh
Sum of electronic and zero-point Energies -556.956905 Eh
Sum of electronic and thermal Energies -556.944736 Eh
Sum of electronic and thermal Enthalpies -556.943792 Eh
Sum of electronic and thermal Free Energies -556.997714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9839 0.0000 0.0003 1.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7701 -78.3402 -78.7888 0.0002 -0.0009 -0.0026

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