GENERAL INFO

Title: 000156534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -800.082590427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7558 3.9293 -0.0003 5.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7863 -98.8133 -98.1588 -12.9471 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -800.082581157 Eh
Zero-point correction 0.177374 Eh
Thermal correction to Energy 0.190512 Eh
Thermal correction to Enthalpy 0.191456 Eh
Thermal correction to Gibbs Free Energy 0.137152 Eh
Sum of electronic and zero-point Energies -799.905207 Eh
Sum of electronic and thermal Energies -799.892069 Eh
Sum of electronic and thermal Enthalpies -799.891125 Eh
Sum of electronic and thermal Free Energies -799.945429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6424 -4.0347 -0.0003 5.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5036 -99.7452 -98.1589 -12.4540 -0.0003 -0.0003

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