GENERAL INFO

Title: 000266373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N6
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: -1183.17681599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 1.7714 -0.0284 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7051 -166.0675 -171.5378 -0.1302 3.9030 0.5128

JOB |

Energies

Energy Value Units
SCF Done: -1183.17675827 Eh
Zero-point correction 0.490492 Eh
Thermal correction to Energy 0.515444 Eh
Thermal correction to Enthalpy 0.516388 Eh
Thermal correction to Gibbs Free Energy 0.433520 Eh
Sum of electronic and zero-point Energies -1182.686266 Eh
Sum of electronic and thermal Energies -1182.661314 Eh
Sum of electronic and thermal Enthalpies -1182.660370 Eh
Sum of electronic and thermal Free Energies -1182.743239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.7675 0.1302 1.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4125 -165.2038 -171.8644 0.0024 0.1134 -0.1018

Report data Creative Commons License
This HTML file Creative Commons License