GENERAL INFO

Title: 000282438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.362251632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7121 0.1367 0.0110 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3095 -84.3349 -107.5065 6.5504 0.2858 0.2778

JOB |

Energies

Energy Value Units
SCF Done: -687.362135612 Eh
Zero-point correction 0.228628 Eh
Thermal correction to Energy 0.242095 Eh
Thermal correction to Enthalpy 0.243039 Eh
Thermal correction to Gibbs Free Energy 0.188356 Eh
Sum of electronic and zero-point Energies -687.133508 Eh
Sum of electronic and thermal Energies -687.120041 Eh
Sum of electronic and thermal Enthalpies -687.119097 Eh
Sum of electronic and thermal Free Energies -687.173779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6969 0.3167 -0.0047 2.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1254 -86.0037 -107.5063 3.3785 0.0425 0.0035

Report data Creative Commons License
This HTML file Creative Commons License