GENERAL INFO

Title: 000081299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 2
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: -1219.36439157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0824 5.9254 -6.1985 14.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1133 -155.0389 -170.5735 -12.9161 16.9761 4.3122

JOB |

Energies

Energy Value Units
SCF Done: -1219.36436090 Eh
Zero-point correction 0.394775 Eh
Thermal correction to Energy 0.422026 Eh
Thermal correction to Enthalpy 0.422970 Eh
Thermal correction to Gibbs Free Energy 0.331742 Eh
Sum of electronic and zero-point Energies -1218.969586 Eh
Sum of electronic and thermal Energies -1218.942335 Eh
Sum of electronic and thermal Enthalpies -1218.941391 Eh
Sum of electronic and thermal Free Energies -1219.032619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3487 7.2385 3.8911 14.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2012 -158.7624 -165.0630 18.0022 9.7342 -6.0680

Report data Creative Commons License
This HTML file Creative Commons License