GENERAL INFO

Title: 000158596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -801.250250690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9179 3.6447 -0.7102 4.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6401 -81.5823 -99.9115 -3.4847 0.0001 0.8603

JOB |

Energies

Energy Value Units
SCF Done: -801.250274678 Eh
Zero-point correction 0.198868 Eh
Thermal correction to Energy 0.213121 Eh
Thermal correction to Enthalpy 0.214065 Eh
Thermal correction to Gibbs Free Energy 0.157002 Eh
Sum of electronic and zero-point Energies -801.051406 Eh
Sum of electronic and thermal Energies -801.037154 Eh
Sum of electronic and thermal Enthalpies -801.036209 Eh
Sum of electronic and thermal Free Energies -801.093273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4559 -3.0590 1.0023 4.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4891 -80.1973 -100.1650 -0.8460 -0.8156 0.9275

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