GENERAL INFO

Title: 000225637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O
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: -1032.49139345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8667 -2.2217 -0.0371 6.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5137 -145.7920 -146.8236 -15.6397 -1.2836 5.8409

JOB |

Energies

Energy Value Units
SCF Done: -1032.49138602 Eh
Zero-point correction 0.338228 Eh
Thermal correction to Energy 0.359391 Eh
Thermal correction to Enthalpy 0.360335 Eh
Thermal correction to Gibbs Free Energy 0.286574 Eh
Sum of electronic and zero-point Energies -1032.153158 Eh
Sum of electronic and thermal Energies -1032.131995 Eh
Sum of electronic and thermal Enthalpies -1032.131051 Eh
Sum of electronic and thermal Free Energies -1032.204812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8412 -2.1065 -0.8927 6.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7941 -141.9135 -151.0998 14.6463 4.5929 -4.0854

Report data Creative Commons License
This HTML file Creative Commons License