GENERAL INFO

Title: 000148868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4
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: -685.827404751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7701 -1.2675 -1.2126 3.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0232 -81.3114 -81.6330 2.5209 5.7039 3.8407

JOB |

Energies

Energy Value Units
SCF Done: -685.827416093 Eh
Zero-point correction 0.158579 Eh
Thermal correction to Energy 0.170589 Eh
Thermal correction to Enthalpy 0.171533 Eh
Thermal correction to Gibbs Free Energy 0.117875 Eh
Sum of electronic and zero-point Energies -685.668837 Eh
Sum of electronic and thermal Energies -685.656827 Eh
Sum of electronic and thermal Enthalpies -685.655883 Eh
Sum of electronic and thermal Free Energies -685.709541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6233 -0.9855 1.7016 3.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7003 -83.6034 -80.6647 -1.0694 5.7019 -2.8668

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