GENERAL INFO

Title: 000016917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12084
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: -685.889845627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5594 -0.8642 -0.0191 3.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0689 -78.6866 -82.5176 2.7278 0.0746 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -685.889842629 Eh
Zero-point correction 0.159150 Eh
Thermal correction to Energy 0.171284 Eh
Thermal correction to Enthalpy 0.172228 Eh
Thermal correction to Gibbs Free Energy 0.118499 Eh
Sum of electronic and zero-point Energies -685.730692 Eh
Sum of electronic and thermal Energies -685.718559 Eh
Sum of electronic and thermal Enthalpies -685.717615 Eh
Sum of electronic and thermal Free Energies -685.771344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5655 -0.8388 0.0068 3.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8483 -78.7209 -82.5164 2.8856 0.0557 -0.0131

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