GENERAL INFO

Title: 000256755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O
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: -1071.75984526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0316 -0.8170 -0.9549 5.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0898 -148.4313 -141.1736 7.1027 -1.3940 8.0389

JOB |

Energies

Energy Value Units
SCF Done: -1071.75987442 Eh
Zero-point correction 0.367133 Eh
Thermal correction to Energy 0.389064 Eh
Thermal correction to Enthalpy 0.390009 Eh
Thermal correction to Gibbs Free Energy 0.312829 Eh
Sum of electronic and zero-point Energies -1071.392742 Eh
Sum of electronic and thermal Energies -1071.370810 Eh
Sum of electronic and thermal Enthalpies -1071.369866 Eh
Sum of electronic and thermal Free Energies -1071.447046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0291 0.6994 1.0549 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9228 -147.3563 -141.6552 -7.6708 2.3398 8.0573

Report data Creative Commons License
This HTML file Creative Commons License