GENERAL INFO

Title: 000295660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186905
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: -898.842314122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0825 -2.6671 -1.3775 4.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1636 -122.7662 -117.8167 19.2729 -0.3230 -0.7269

JOB |

Energies

Energy Value Units
SCF Done: -898.842287371 Eh
Zero-point correction 0.283083 Eh
Thermal correction to Energy 0.299184 Eh
Thermal correction to Enthalpy 0.300128 Eh
Thermal correction to Gibbs Free Energy 0.239078 Eh
Sum of electronic and zero-point Energies -898.559204 Eh
Sum of electronic and thermal Energies -898.543104 Eh
Sum of electronic and thermal Enthalpies -898.542159 Eh
Sum of electronic and thermal Free Energies -898.603209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0282 -2.9032 0.9606 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9332 -122.8697 -117.9735 -18.7172 -4.3474 -0.9853

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