GENERAL INFO

Title: 000154919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -665.739013098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4340 -0.9016 0.0003 5.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8002 -71.6669 -88.8289 3.6194 -0.0017 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -665.739011855 Eh
Zero-point correction 0.157943 Eh
Thermal correction to Energy 0.168489 Eh
Thermal correction to Enthalpy 0.169433 Eh
Thermal correction to Gibbs Free Energy 0.120768 Eh
Sum of electronic and zero-point Energies -665.581069 Eh
Sum of electronic and thermal Energies -665.570523 Eh
Sum of electronic and thermal Enthalpies -665.569579 Eh
Sum of electronic and thermal Free Energies -665.618243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4148 -1.0103 0.0003 5.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6954 -71.8021 -88.8288 3.9401 -0.0017 -0.0008

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