GENERAL INFO

Title: 000229821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141321
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: -758.623635403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6835 6.4989 0.0360 6.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8287 -120.1240 -89.8041 -3.0867 -0.0142 -0.1687

JOB |

Energies

Energy Value Units
SCF Done: -758.623635353 Eh
Zero-point correction 0.231154 Eh
Thermal correction to Energy 0.244421 Eh
Thermal correction to Enthalpy 0.245365 Eh
Thermal correction to Gibbs Free Energy 0.190403 Eh
Sum of electronic and zero-point Energies -758.392481 Eh
Sum of electronic and thermal Energies -758.379214 Eh
Sum of electronic and thermal Enthalpies -758.378270 Eh
Sum of electronic and thermal Free Energies -758.433232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6830 0.0016 -6.4991 6.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8706 -89.8032 -120.6706 0.0029 -2.9389 0.0088

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