GENERAL INFO

Title: 000252199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N8
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: -978.681847778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6524 -4.4880 -0.0040 7.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8910 -107.8590 -134.4105 7.9461 0.3619 0.0877

JOB |

Energies

Energy Value Units
SCF Done: -978.681848848 Eh
Zero-point correction 0.275583 Eh
Thermal correction to Energy 0.294319 Eh
Thermal correction to Enthalpy 0.295263 Eh
Thermal correction to Gibbs Free Energy 0.228570 Eh
Sum of electronic and zero-point Energies -978.406266 Eh
Sum of electronic and thermal Energies -978.387530 Eh
Sum of electronic and thermal Enthalpies -978.386586 Eh
Sum of electronic and thermal Free Energies -978.453279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6446 4.4978 0.0025 7.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6674 -107.9791 -134.4117 7.1885 0.0164 0.0010

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