GENERAL INFO

Title: 000013069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1
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: -594.057731029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1688 0.0008 2.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1963 -67.9955 -96.0938 0.0000 -0.0001 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -594.057731029 Eh
Zero-point correction 0.207324 Eh
Thermal correction to Energy 0.218692 Eh
Thermal correction to Enthalpy 0.219636 Eh
Thermal correction to Gibbs Free Energy 0.170427 Eh
Sum of electronic and zero-point Energies -593.850407 Eh
Sum of electronic and thermal Energies -593.839039 Eh
Sum of electronic and thermal Enthalpies -593.838095 Eh
Sum of electronic and thermal Free Energies -593.887304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.1688 0.0008 2.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1963 -68.2179 -96.0937 0.0002 0.0001 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License