GENERAL INFO

Title: 000193068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4
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: -993.002572418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3082 0.7541 0.4028 0.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5782 -131.5836 -135.1535 -3.4408 -5.5500 -1.4658

JOB |

Energies

Energy Value Units
SCF Done: -993.002518801 Eh
Zero-point correction 0.377318 Eh
Thermal correction to Energy 0.400561 Eh
Thermal correction to Enthalpy 0.401505 Eh
Thermal correction to Gibbs Free Energy 0.321308 Eh
Sum of electronic and zero-point Energies -992.625200 Eh
Sum of electronic and thermal Energies -992.601958 Eh
Sum of electronic and thermal Enthalpies -992.601013 Eh
Sum of electronic and thermal Free Energies -992.681211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2953 -0.6958 0.5050 0.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2501 -131.2922 -135.8034 -2.8174 4.9371 1.0411

Report data Creative Commons License
This HTML file Creative Commons License