GENERAL INFO

Title: 000279237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4
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: -756.247713495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7113 -97.7712 -107.7418 0.0000 0.4059 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -756.247713370 Eh
Zero-point correction 0.185325 Eh
Thermal correction to Energy 0.198473 Eh
Thermal correction to Enthalpy 0.199417 Eh
Thermal correction to Gibbs Free Energy 0.144649 Eh
Sum of electronic and zero-point Energies -756.062388 Eh
Sum of electronic and thermal Energies -756.049240 Eh
Sum of electronic and thermal Enthalpies -756.048296 Eh
Sum of electronic and thermal Free Energies -756.103064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7123 -97.7712 -107.7408 0.0000 -0.4369 0.0000

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