GENERAL INFO

Title: 000207331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2
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: -975.084420861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8105 -1.4707 -0.0417 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8115 -121.5684 -136.7959 -8.0446 -3.4087 1.8311

JOB |

Energies

Energy Value Units
SCF Done: -975.084392450 Eh
Zero-point correction 0.294132 Eh
Thermal correction to Energy 0.312543 Eh
Thermal correction to Enthalpy 0.313487 Eh
Thermal correction to Gibbs Free Energy 0.245301 Eh
Sum of electronic and zero-point Energies -974.790260 Eh
Sum of electronic and thermal Energies -974.771849 Eh
Sum of electronic and thermal Enthalpies -974.770905 Eh
Sum of electronic and thermal Free Energies -974.839091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8401 -1.3922 0.0048 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0095 -121.1658 -136.8537 -8.3851 -3.1232 1.6199

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