GENERAL INFO

Title: 000066683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -761.992769876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9595 -4.1930 -0.3091 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8180 -90.7746 -93.6762 14.9708 0.6530 -0.6620

JOB |

Energies

Energy Value Units
SCF Done: -761.992771607 Eh
Zero-point correction 0.171120 Eh
Thermal correction to Energy 0.182970 Eh
Thermal correction to Enthalpy 0.183914 Eh
Thermal correction to Gibbs Free Energy 0.131821 Eh
Sum of electronic and zero-point Energies -761.821651 Eh
Sum of electronic and thermal Energies -761.809802 Eh
Sum of electronic and thermal Enthalpies -761.808857 Eh
Sum of electronic and thermal Free Energies -761.860951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0281 4.1386 0.0033 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6915 -90.3106 -93.6054 -15.2502 0.0415 0.0081

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