GENERAL INFO

Title: 000080259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -956.160526769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0082 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3530 -124.7667 -144.4589 3.4707 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -956.160526612 Eh
Zero-point correction 0.313592 Eh
Thermal correction to Energy 0.331971 Eh
Thermal correction to Enthalpy 0.332915 Eh
Thermal correction to Gibbs Free Energy 0.264949 Eh
Sum of electronic and zero-point Energies -955.846934 Eh
Sum of electronic and thermal Energies -955.828555 Eh
Sum of electronic and thermal Enthalpies -955.827611 Eh
Sum of electronic and thermal Free Energies -955.895578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0082 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3555 -124.7642 -144.4600 -3.4787 0.0003 0.0003

Report data Creative Commons License
This HTML file Creative Commons License