GENERAL INFO

Title: 000283892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177927
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: -667.987734421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6387 -4.6860 -0.0005 4.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7563 -90.3638 -96.4591 0.6199 -0.0104 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -667.987736117 Eh
Zero-point correction 0.188930 Eh
Thermal correction to Energy 0.200351 Eh
Thermal correction to Enthalpy 0.201295 Eh
Thermal correction to Gibbs Free Energy 0.151209 Eh
Sum of electronic and zero-point Energies -667.798806 Eh
Sum of electronic and thermal Energies -667.787385 Eh
Sum of electronic and thermal Enthalpies -667.786441 Eh
Sum of electronic and thermal Free Energies -667.836527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6096 -4.6899 0.0003 4.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7745 -90.1700 -96.4592 0.6651 -0.0088 0.0017

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