GENERAL INFO

Title: 000097618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -666.960961350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9805 -0.2669 -0.0001 5.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3424 -74.8279 -87.7688 -1.4558 0.0021 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -666.960963842 Eh
Zero-point correction 0.180800 Eh
Thermal correction to Energy 0.191880 Eh
Thermal correction to Enthalpy 0.192824 Eh
Thermal correction to Gibbs Free Energy 0.143512 Eh
Sum of electronic and zero-point Energies -666.780164 Eh
Sum of electronic and thermal Energies -666.769084 Eh
Sum of electronic and thermal Enthalpies -666.768140 Eh
Sum of electronic and thermal Free Energies -666.817452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9842 0.1607 -0.0001 5.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3755 -74.8985 -87.7688 -1.6923 -0.0020 0.0017

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