GENERAL INFO

Title: 000267128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
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: -935.820469101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3042 1.3097 -0.9858 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0563 -115.3844 -137.1643 -21.9380 -6.7795 -5.2288

JOB |

Energies

Energy Value Units
SCF Done: -935.820440462 Eh
Zero-point correction 0.265555 Eh
Thermal correction to Energy 0.282812 Eh
Thermal correction to Enthalpy 0.283757 Eh
Thermal correction to Gibbs Free Energy 0.220204 Eh
Sum of electronic and zero-point Energies -935.554886 Eh
Sum of electronic and thermal Energies -935.537628 Eh
Sum of electronic and thermal Enthalpies -935.536684 Eh
Sum of electronic and thermal Free Energies -935.600236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3283 0.9902 1.2630 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7764 -119.6777 -132.3510 23.4991 -1.1750 9.7072

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