GENERAL INFO

Title: 000073852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43060
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: -801.292661952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2348 3.8747 1.5594 4.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3848 -93.4138 -105.1076 8.9247 4.4323 -2.6629

JOB |

Energies

Energy Value Units
SCF Done: -801.292650481 Eh
Zero-point correction 0.198501 Eh
Thermal correction to Energy 0.212477 Eh
Thermal correction to Enthalpy 0.213421 Eh
Thermal correction to Gibbs Free Energy 0.157479 Eh
Sum of electronic and zero-point Energies -801.094150 Eh
Sum of electronic and thermal Energies -801.080173 Eh
Sum of electronic and thermal Enthalpies -801.079229 Eh
Sum of electronic and thermal Free Energies -801.135172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6032 -4.0875 0.6547 4.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7546 -100.2838 -99.7305 -7.9764 2.1159 -6.2543

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