GENERAL INFO

Title: 000266887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4
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: -758.534135225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7665 -121.8030 -99.8689 -0.0004 -0.0022 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -758.534135225 Eh
Zero-point correction 0.220959 Eh
Thermal correction to Energy 0.240381 Eh
Thermal correction to Enthalpy 0.241325 Eh
Thermal correction to Gibbs Free Energy 0.173713 Eh
Sum of electronic and zero-point Energies -758.313176 Eh
Sum of electronic and thermal Energies -758.293754 Eh
Sum of electronic and thermal Enthalpies -758.292810 Eh
Sum of electronic and thermal Free Energies -758.360422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7665 -121.8029 -99.8689 0.0000 0.0022 0.0012

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