GENERAL INFO

Title: 000121637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 3
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: -726.086300304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5233 0.4352 -0.9149 3.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1334 -102.9057 -90.6327 -14.9806 14.1979 1.5356

JOB |

Energies

Energy Value Units
SCF Done: -726.086289410 Eh
Zero-point correction 0.193776 Eh
Thermal correction to Energy 0.207519 Eh
Thermal correction to Enthalpy 0.208463 Eh
Thermal correction to Gibbs Free Energy 0.152602 Eh
Sum of electronic and zero-point Energies -725.892513 Eh
Sum of electronic and thermal Energies -725.878770 Eh
Sum of electronic and thermal Enthalpies -725.877826 Eh
Sum of electronic and thermal Free Energies -725.933687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5262 -0.9076 0.4270 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6836 -99.6070 -94.0564 20.4763 -1.3386 -5.5949

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