GENERAL INFO

Title: 000271640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8O4
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: -838.170320278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2601 2.8234 -0.0380 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0422 -103.9637 -105.2329 0.7755 0.1288 0.1336

JOB |

Energies

Energy Value Units
SCF Done: -838.170316939 Eh
Zero-point correction 0.183562 Eh
Thermal correction to Energy 0.197252 Eh
Thermal correction to Enthalpy 0.198196 Eh
Thermal correction to Gibbs Free Energy 0.142309 Eh
Sum of electronic and zero-point Energies -837.986755 Eh
Sum of electronic and thermal Energies -837.973065 Eh
Sum of electronic and thermal Enthalpies -837.972121 Eh
Sum of electronic and thermal Free Energies -838.028008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2807 2.7922 0.0016 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2175 -103.8141 -105.2345 -0.5302 -0.0039 -0.0087

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