GENERAL INFO

Title: 000270926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172388
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: -758.610487061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0962 0.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3918 -95.5910 -110.3964 5.1193 -0.0028 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -758.610486649 Eh
Zero-point correction 0.231510 Eh
Thermal correction to Energy 0.245517 Eh
Thermal correction to Enthalpy 0.246461 Eh
Thermal correction to Gibbs Free Energy 0.189506 Eh
Sum of electronic and zero-point Energies -758.378976 Eh
Sum of electronic and thermal Energies -758.364970 Eh
Sum of electronic and thermal Enthalpies -758.364026 Eh
Sum of electronic and thermal Free Energies -758.420980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0962 0.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3746 -95.6084 -110.3899 5.1105 0.0001 -0.0001

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