GENERAL INFO

Title: 000125394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 4
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: -756.207919485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9388 0.0000 -0.0004 8.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4478 -94.6625 -106.2652 0.0000 -0.0017 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -756.207919487 Eh
Zero-point correction 0.185144 Eh
Thermal correction to Energy 0.197845 Eh
Thermal correction to Enthalpy 0.198789 Eh
Thermal correction to Gibbs Free Energy 0.146096 Eh
Sum of electronic and zero-point Energies -756.022775 Eh
Sum of electronic and thermal Energies -756.010075 Eh
Sum of electronic and thermal Enthalpies -756.009131 Eh
Sum of electronic and thermal Free Energies -756.061823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9388 0.0000 0.0004 8.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5801 -94.6625 -106.2652 0.0001 -0.0017 -0.0001

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