GENERAL INFO

Title: 000241504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4
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: -912.110803402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1172 0.0000 0.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1174 -128.6989 -125.1844 0.0003 9.7991 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -912.110800027 Eh
Zero-point correction 0.276013 Eh
Thermal correction to Energy 0.293408 Eh
Thermal correction to Enthalpy 0.294352 Eh
Thermal correction to Gibbs Free Energy 0.230281 Eh
Sum of electronic and zero-point Energies -911.834787 Eh
Sum of electronic and thermal Energies -911.817392 Eh
Sum of electronic and thermal Enthalpies -911.816448 Eh
Sum of electronic and thermal Free Energies -911.880519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1172 0.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8293 -125.4728 -128.6795 9.3880 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License