GENERAL INFO

Title: 000284922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2
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: -1108.86072501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0462 -4.0880 1.5074 4.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8195 -161.8923 -151.0830 -11.4642 -2.1639 11.4979

JOB |

Energies

Energy Value Units
SCF Done: -1108.86065931 Eh
Zero-point correction 0.366241 Eh
Thermal correction to Energy 0.388809 Eh
Thermal correction to Enthalpy 0.389753 Eh
Thermal correction to Gibbs Free Energy 0.311523 Eh
Sum of electronic and zero-point Energies -1108.494419 Eh
Sum of electronic and thermal Energies -1108.471851 Eh
Sum of electronic and thermal Enthalpies -1108.470906 Eh
Sum of electronic and thermal Free Energies -1108.549136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4129 3.7642 -0.3016 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8911 -170.8545 -144.9731 6.2532 5.8443 0.1652

Report data Creative Commons License
This HTML file Creative Commons License