GENERAL INFO

Title: 000023389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16107
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: -669.210274362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 3.2435 -0.0004 3.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4584 -84.1344 -98.3024 18.8114 -0.0026 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -669.210274677 Eh
Zero-point correction 0.210900 Eh
Thermal correction to Energy 0.223110 Eh
Thermal correction to Enthalpy 0.224054 Eh
Thermal correction to Gibbs Free Energy 0.172199 Eh
Sum of electronic and zero-point Energies -668.999375 Eh
Sum of electronic and thermal Energies -668.987165 Eh
Sum of electronic and thermal Enthalpies -668.986221 Eh
Sum of electronic and thermal Free Energies -669.038076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 3.2437 -0.0004 3.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3685 -84.0966 -98.3024 18.5215 -0.0025 -0.0002

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