GENERAL INFO

Title: 000287772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N8
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: -982.218664920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.1207 0.0002 3.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4651 -130.8739 -119.8303 -0.0007 -10.5478 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -982.218659427 Eh
Zero-point correction 0.343937 Eh
Thermal correction to Energy 0.364793 Eh
Thermal correction to Enthalpy 0.365737 Eh
Thermal correction to Gibbs Free Energy 0.295031 Eh
Sum of electronic and zero-point Energies -981.874722 Eh
Sum of electronic and thermal Energies -981.853866 Eh
Sum of electronic and thermal Enthalpies -981.852922 Eh
Sum of electronic and thermal Free Energies -981.923628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 -3.1207 3.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3186 -119.9769 -131.1822 -10.1616 -0.0003 0.0002

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