GENERAL INFO

Title: 000257113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192585
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: -783.571033257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6999 -1.6030 2.3348 3.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7727 -90.2140 -103.1854 -3.3531 -1.5283 -9.0835

JOB |

Energies

Energy Value Units
SCF Done: -783.571041894 Eh
Zero-point correction 0.242501 Eh
Thermal correction to Energy 0.257221 Eh
Thermal correction to Enthalpy 0.258165 Eh
Thermal correction to Gibbs Free Energy 0.199256 Eh
Sum of electronic and zero-point Energies -783.328541 Eh
Sum of electronic and thermal Energies -783.313821 Eh
Sum of electronic and thermal Enthalpies -783.312877 Eh
Sum of electronic and thermal Free Energies -783.371786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8164 1.9087 -1.9920 3.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7781 -88.1097 -105.5907 3.3782 2.1909 -6.3918

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