GENERAL INFO

Title: 000243876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -836.050315541 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
-87.8747 -105.8408 -122.8262 -8.5538 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -836.050318413 Eh
Zero-point correction 0.267300 Eh
Thermal correction to Energy 0.283637 Eh
Thermal correction to Enthalpy 0.284582 Eh
Thermal correction to Gibbs Free Energy 0.222337 Eh
Sum of electronic and zero-point Energies -835.783018 Eh
Sum of electronic and thermal Energies -835.766681 Eh
Sum of electronic and thermal Enthalpies -835.765737 Eh
Sum of electronic and thermal Free Energies -835.827981 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
-87.6442 -106.0710 -122.8261 8.3056 0.0008 0.0000

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