GENERAL INFO

Title: 000251965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO
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: -667.953794607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2920 0.4933 3.5423 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2862 -107.7674 -96.2218 -12.4039 3.7819 -0.9063

JOB |

Energies

Energy Value Units
SCF Done: -667.953830034 Eh
Zero-point correction 0.185270 Eh
Thermal correction to Energy 0.198269 Eh
Thermal correction to Enthalpy 0.199213 Eh
Thermal correction to Gibbs Free Energy 0.144979 Eh
Sum of electronic and zero-point Energies -667.768560 Eh
Sum of electronic and thermal Energies -667.755561 Eh
Sum of electronic and thermal Enthalpies -667.754617 Eh
Sum of electronic and thermal Free Energies -667.808851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2160 -0.4805 -3.5920 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2633 -104.5029 -97.0640 15.9807 -2.5885 -2.0057

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