GENERAL INFO

Title: 000277501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.090349301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4481 0.7508 -2.0697 4.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5304 -112.2367 -126.1583 3.1423 3.9696 4.3025

JOB |

Energies

Energy Value Units
SCF Done: -901.090302067 Eh
Zero-point correction 0.311246 Eh
Thermal correction to Energy 0.329797 Eh
Thermal correction to Enthalpy 0.330741 Eh
Thermal correction to Gibbs Free Energy 0.261268 Eh
Sum of electronic and zero-point Energies -900.779056 Eh
Sum of electronic and thermal Energies -900.760505 Eh
Sum of electronic and thermal Enthalpies -900.759561 Eh
Sum of electronic and thermal Free Energies -900.829034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5785 0.3608 -1.9491 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9012 -111.5187 -126.5870 2.3652 3.4122 4.2320

Report data Creative Commons License
This HTML file Creative Commons License