GENERAL INFO

Title: 000140445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -496.322454573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4944 0.0001 -0.0012 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1451 -48.8097 -66.1575 0.0009 -0.0040 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -496.322454573 Eh
Zero-point correction 0.124083 Eh
Thermal correction to Energy 0.132161 Eh
Thermal correction to Enthalpy 0.133105 Eh
Thermal correction to Gibbs Free Energy 0.090839 Eh
Sum of electronic and zero-point Energies -496.198372 Eh
Sum of electronic and thermal Energies -496.190293 Eh
Sum of electronic and thermal Enthalpies -496.189349 Eh
Sum of electronic and thermal Free Energies -496.231616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4944 0.0000 0.0012 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1970 -48.8097 -66.1575 0.0000 0.0045 0.0000

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