GENERAL INFO

Title: 000017870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1
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: -669.156269464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7362 0.7956 -1.5374 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0579 -83.9865 -97.5430 3.3161 0.0093 1.7035

JOB |

Energies

Energy Value Units
SCF Done: -669.156264206 Eh
Zero-point correction 0.208735 Eh
Thermal correction to Energy 0.221155 Eh
Thermal correction to Enthalpy 0.222100 Eh
Thermal correction to Gibbs Free Energy 0.170065 Eh
Sum of electronic and zero-point Energies -668.947529 Eh
Sum of electronic and thermal Energies -668.935109 Eh
Sum of electronic and thermal Enthalpies -668.934165 Eh
Sum of electronic and thermal Free Energies -668.986199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7289 -0.7918 -1.5475 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0273 -84.0227 -97.6787 3.1943 0.2192 -1.3679

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