GENERAL INFO

Title: 000021963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -650.774959427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9422 -0.0004 3.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0452 -93.5881 -96.0571 0.0002 -0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -650.774959429 Eh
Zero-point correction 0.179193 Eh
Thermal correction to Energy 0.189564 Eh
Thermal correction to Enthalpy 0.190508 Eh
Thermal correction to Gibbs Free Energy 0.143326 Eh
Sum of electronic and zero-point Energies -650.595767 Eh
Sum of electronic and thermal Energies -650.585395 Eh
Sum of electronic and thermal Enthalpies -650.584451 Eh
Sum of electronic and thermal Free Energies -650.631634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.9423 0.0004 3.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0452 -93.4342 -96.0571 0.0000 0.0001 -0.0007

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