GENERAL INFO

Title: 000286964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185202
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: -1032.44893273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3572 -2.8334 2.0056 3.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4425 -125.8915 -153.0092 -9.5960 3.6676 -2.2031

JOB |

Energies

Energy Value Units
SCF Done: -1032.44887934 Eh
Zero-point correction 0.337451 Eh
Thermal correction to Energy 0.358632 Eh
Thermal correction to Enthalpy 0.359577 Eh
Thermal correction to Gibbs Free Energy 0.283700 Eh
Sum of electronic and zero-point Energies -1032.111429 Eh
Sum of electronic and thermal Energies -1032.090247 Eh
Sum of electronic and thermal Enthalpies -1032.089303 Eh
Sum of electronic and thermal Free Energies -1032.165179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0022 2.9913 1.4918 3.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3210 -135.3918 -152.5752 -8.3623 -3.0247 -3.0370

Report data Creative Commons License
This HTML file Creative Commons License