GENERAL INFO

Title: 000140743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72456
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: -591.882780057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 -0.9464 0.0004 0.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6076 -76.9228 -84.9383 -2.9281 0.0012 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -591.882780532 Eh
Zero-point correction 0.176108 Eh
Thermal correction to Energy 0.186587 Eh
Thermal correction to Enthalpy 0.187532 Eh
Thermal correction to Gibbs Free Energy 0.139960 Eh
Sum of electronic and zero-point Energies -591.706673 Eh
Sum of electronic and thermal Energies -591.696193 Eh
Sum of electronic and thermal Enthalpies -591.695249 Eh
Sum of electronic and thermal Free Energies -591.742821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 -0.9471 0.0004 0.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5467 -77.0153 -84.9383 -2.7413 0.0011 0.0002

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