GENERAL INFO

Title: 000249097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4
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: -757.537651374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1351 -91.0744 -110.6776 -7.8408 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -757.537651127 Eh
Zero-point correction 0.213238 Eh
Thermal correction to Energy 0.225818 Eh
Thermal correction to Enthalpy 0.226762 Eh
Thermal correction to Gibbs Free Energy 0.173415 Eh
Sum of electronic and zero-point Energies -757.324413 Eh
Sum of electronic and thermal Energies -757.311834 Eh
Sum of electronic and thermal Enthalpies -757.310889 Eh
Sum of electronic and thermal Free Energies -757.364237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1100 -91.0995 -110.6776 7.8312 -0.0001 0.0003

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