GENERAL INFO

Title: 000008441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -687.124325514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2515 -83.8351 -81.7566 17.2438 -0.0009 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -687.124324239 Eh
Zero-point correction 0.180786 Eh
Thermal correction to Energy 0.194659 Eh
Thermal correction to Enthalpy 0.195604 Eh
Thermal correction to Gibbs Free Energy 0.138801 Eh
Sum of electronic and zero-point Energies -686.943538 Eh
Sum of electronic and thermal Energies -686.929665 Eh
Sum of electronic and thermal Enthalpies -686.928721 Eh
Sum of electronic and thermal Free Energies -686.985524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7762 -84.3102 -81.7566 -16.9093 -0.0009 0.0008

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