GENERAL INFO

Title: 000272551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.916613036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 0.2391 -0.0755 0.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8737 -110.3651 -121.3619 5.4783 1.6178 3.3810

JOB |

Energies

Energy Value Units
SCF Done: -898.916575159 Eh
Zero-point correction 0.279981 Eh
Thermal correction to Energy 0.297943 Eh
Thermal correction to Enthalpy 0.298887 Eh
Thermal correction to Gibbs Free Energy 0.232459 Eh
Sum of electronic and zero-point Energies -898.636594 Eh
Sum of electronic and thermal Energies -898.618632 Eh
Sum of electronic and thermal Enthalpies -898.617688 Eh
Sum of electronic and thermal Free Energies -898.684116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5648 0.5409 -0.1268 0.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3444 -105.6063 -121.8395 3.4764 -0.3873 2.6044

Report data Creative Commons License
This HTML file Creative Commons License