GENERAL INFO

Title: 000147450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -759.925550021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8256 -3.3475 0.0007 4.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4561 -95.1616 -111.9971 0.4501 0.0024 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -759.925553977 Eh
Zero-point correction 0.254127 Eh
Thermal correction to Energy 0.269864 Eh
Thermal correction to Enthalpy 0.270808 Eh
Thermal correction to Gibbs Free Energy 0.212646 Eh
Sum of electronic and zero-point Energies -759.671427 Eh
Sum of electronic and thermal Energies -759.655690 Eh
Sum of electronic and thermal Enthalpies -759.654746 Eh
Sum of electronic and thermal Free Energies -759.712908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7834 3.3827 -0.0007 4.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5553 -95.4648 -111.9973 -0.6664 -0.0024 -0.0028

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