GENERAL INFO

Title: 000018690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13358
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: -669.175077728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8088 -0.6596 0.0002 1.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2981 -87.7748 -98.3638 9.0303 0.0021 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -669.175078135 Eh
Zero-point correction 0.210046 Eh
Thermal correction to Energy 0.222333 Eh
Thermal correction to Enthalpy 0.223277 Eh
Thermal correction to Gibbs Free Energy 0.171568 Eh
Sum of electronic and zero-point Energies -668.965032 Eh
Sum of electronic and thermal Energies -668.952745 Eh
Sum of electronic and thermal Enthalpies -668.951801 Eh
Sum of electronic and thermal Free Energies -669.003510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8070 -0.6647 0.0002 1.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7031 -87.8251 -98.3638 9.0486 0.0018 0.0003

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