GENERAL INFO

Title: 000020061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -591.890567115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9512 0.7620 -0.0025 3.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4733 -72.4376 -88.1144 1.7815 0.0151 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -591.890563423 Eh
Zero-point correction 0.177366 Eh
Thermal correction to Energy 0.187750 Eh
Thermal correction to Enthalpy 0.188694 Eh
Thermal correction to Gibbs Free Energy 0.141862 Eh
Sum of electronic and zero-point Energies -591.713198 Eh
Sum of electronic and thermal Energies -591.702814 Eh
Sum of electronic and thermal Enthalpies -591.701869 Eh
Sum of electronic and thermal Free Energies -591.748702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9469 0.7785 0.0025 3.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8629 -72.4358 -88.1143 -1.6840 0.0148 -0.0020

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