GENERAL INFO

Title: 000148308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 2
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: -668.144416950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4101 -1.5154 -0.6715 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4917 -80.6165 -90.8122 -1.3589 1.9787 2.1925

JOB |

Energies

Energy Value Units
SCF Done: -668.144420355 Eh
Zero-point correction 0.200832 Eh
Thermal correction to Energy 0.213773 Eh
Thermal correction to Enthalpy 0.214717 Eh
Thermal correction to Gibbs Free Energy 0.159958 Eh
Sum of electronic and zero-point Energies -667.943588 Eh
Sum of electronic and thermal Energies -667.930647 Eh
Sum of electronic and thermal Enthalpies -667.929703 Eh
Sum of electronic and thermal Free Energies -667.984463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4157 -1.5011 0.6917 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8370 -80.8180 -90.8012 1.6409 1.6635 -2.3096

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