GENERAL INFO

Title: 000288280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184270
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: -758.632564529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7445 6.9541 -0.1076 7.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6931 -113.5906 -100.8030 14.7637 -0.2672 0.3175

JOB |

Energies

Energy Value Units
SCF Done: -758.632561519 Eh
Zero-point correction 0.230880 Eh
Thermal correction to Energy 0.244476 Eh
Thermal correction to Enthalpy 0.245421 Eh
Thermal correction to Gibbs Free Energy 0.188824 Eh
Sum of electronic and zero-point Energies -758.401682 Eh
Sum of electronic and thermal Energies -758.388085 Eh
Sum of electronic and thermal Enthalpies -758.387141 Eh
Sum of electronic and thermal Free Energies -758.443737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6542 7.0028 -0.0078 7.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6437 -114.2091 -100.7962 14.9062 -0.0022 -0.0119

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