GENERAL INFO

Title: 000283142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.557354885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9852 0.1387 0.6082 2.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8128 -86.2761 -103.6147 2.0187 0.3519 7.0216

JOB |

Energies

Energy Value Units
SCF Done: -783.557388814 Eh
Zero-point correction 0.242882 Eh
Thermal correction to Energy 0.257599 Eh
Thermal correction to Enthalpy 0.258543 Eh
Thermal correction to Gibbs Free Energy 0.200753 Eh
Sum of electronic and zero-point Energies -783.314507 Eh
Sum of electronic and thermal Energies -783.299790 Eh
Sum of electronic and thermal Enthalpies -783.298845 Eh
Sum of electronic and thermal Free Energies -783.356636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7801 -0.8294 -0.6906 2.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2370 -91.5386 -104.4750 -8.4583 3.1319 -5.3882

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