GENERAL INFO

Title: 000294857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4
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: -914.560597172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8967 -117.9427 -135.1921 7.7286 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -914.560597183 Eh
Zero-point correction 0.322234 Eh
Thermal correction to Energy 0.341455 Eh
Thermal correction to Enthalpy 0.342399 Eh
Thermal correction to Gibbs Free Energy 0.275071 Eh
Sum of electronic and zero-point Energies -914.238363 Eh
Sum of electronic and thermal Energies -914.219142 Eh
Sum of electronic and thermal Enthalpies -914.218198 Eh
Sum of electronic and thermal Free Energies -914.285526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8947 -117.9448 -135.1921 7.7257 0.0000 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License