GENERAL INFO

Title: 000283743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2
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: -535.614043287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3484 3.7057 0.3047 4.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5376 -64.4298 -72.2430 -12.2103 -0.6866 -0.5043

JOB |

Energies

Energy Value Units
SCF Done: -535.614040719 Eh
Zero-point correction 0.151358 Eh
Thermal correction to Energy 0.160893 Eh
Thermal correction to Enthalpy 0.161837 Eh
Thermal correction to Gibbs Free Energy 0.115557 Eh
Sum of electronic and zero-point Energies -535.462683 Eh
Sum of electronic and thermal Energies -535.453148 Eh
Sum of electronic and thermal Enthalpies -535.452203 Eh
Sum of electronic and thermal Free Energies -535.498484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3875 3.6932 0.0050 4.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5514 -64.2080 -72.1566 -12.0133 -0.0170 -0.0077

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