GENERAL INFO

Title: 000267332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.214399200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4894 3.8939 -0.0007 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1450 -76.5805 -98.3335 10.3599 -0.0038 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -669.214393275 Eh
Zero-point correction 0.210447 Eh
Thermal correction to Energy 0.223031 Eh
Thermal correction to Enthalpy 0.223975 Eh
Thermal correction to Gibbs Free Energy 0.171419 Eh
Sum of electronic and zero-point Energies -669.003947 Eh
Sum of electronic and thermal Energies -668.991362 Eh
Sum of electronic and thermal Enthalpies -668.990418 Eh
Sum of electronic and thermal Free Energies -669.042975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4370 -3.9403 -0.0007 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2829 -77.1278 -98.3333 10.4813 0.0041 -0.0009

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