GENERAL INFO

Title: 000081386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -649.801070361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3643 5.3566 -0.0006 5.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2213 -85.8381 -90.3575 -7.9476 0.0018 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -649.801069965 Eh
Zero-point correction 0.169948 Eh
Thermal correction to Energy 0.180931 Eh
Thermal correction to Enthalpy 0.181875 Eh
Thermal correction to Gibbs Free Energy 0.133273 Eh
Sum of electronic and zero-point Energies -649.631122 Eh
Sum of electronic and thermal Energies -649.620139 Eh
Sum of electronic and thermal Enthalpies -649.619195 Eh
Sum of electronic and thermal Free Energies -649.667797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3868 -5.3550 0.0006 5.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2033 -85.9328 -90.3575 7.5204 -0.0018 0.0002

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