GENERAL INFO

Title: 000213585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124692
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: -869.226844681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6199 -2.0910 -0.5542 4.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9148 -104.0601 -120.5112 -4.5404 -1.9278 5.0083

JOB |

Energies

Energy Value Units
SCF Done: -869.226781575 Eh
Zero-point correction 0.264603 Eh
Thermal correction to Energy 0.281353 Eh
Thermal correction to Enthalpy 0.282297 Eh
Thermal correction to Gibbs Free Energy 0.219230 Eh
Sum of electronic and zero-point Energies -868.962178 Eh
Sum of electronic and thermal Energies -868.945428 Eh
Sum of electronic and thermal Enthalpies -868.944484 Eh
Sum of electronic and thermal Free Energies -869.007551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7030 -2.0181 0.0223 4.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1054 -103.3150 -121.9126 -4.4637 -0.0091 -0.0513

Report data Creative Commons License
This HTML file Creative Commons License