GENERAL INFO

Title: 000032209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -877.424366013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3757 -0.0427 1.3435 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7451 -113.2642 -112.8990 13.6263 9.5907 -0.3477

JOB |

Energies

Energy Value Units
SCF Done: -877.424414885 Eh
Zero-point correction 0.212341 Eh
Thermal correction to Energy 0.226867 Eh
Thermal correction to Enthalpy 0.227811 Eh
Thermal correction to Gibbs Free Energy 0.171023 Eh
Sum of electronic and zero-point Energies -877.212074 Eh
Sum of electronic and thermal Energies -877.197548 Eh
Sum of electronic and thermal Enthalpies -877.196603 Eh
Sum of electronic and thermal Free Energies -877.253392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3770 -0.0971 -1.3375 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4326 -111.9110 -112.7702 -14.8161 8.2709 -0.1709

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