GENERAL INFO

Title: 000270894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N6
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: -869.193082888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2846 -0.0001 0.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0536 -127.6161 -93.6822 -0.0031 -12.5658 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -869.193057122 Eh
Zero-point correction 0.265474 Eh
Thermal correction to Energy 0.282418 Eh
Thermal correction to Enthalpy 0.283363 Eh
Thermal correction to Gibbs Free Energy 0.219180 Eh
Sum of electronic and zero-point Energies -868.927583 Eh
Sum of electronic and thermal Energies -868.910639 Eh
Sum of electronic and thermal Enthalpies -868.909695 Eh
Sum of electronic and thermal Free Energies -868.973877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2847 0.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5919 -93.1452 -127.5378 -12.2651 0.0000 0.0001

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