GENERAL INFO

Title: 000085493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -727.340669809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2791 -0.3515 1.4677 1.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1269 -81.7664 -98.1999 1.2393 6.5406 -6.5237

JOB |

Energies

Energy Value Units
SCF Done: -727.340689726 Eh
Zero-point correction 0.218430 Eh
Thermal correction to Energy 0.232184 Eh
Thermal correction to Enthalpy 0.233129 Eh
Thermal correction to Gibbs Free Energy 0.175786 Eh
Sum of electronic and zero-point Energies -727.122260 Eh
Sum of electronic and thermal Energies -727.108505 Eh
Sum of electronic and thermal Enthalpies -727.107561 Eh
Sum of electronic and thermal Free Energies -727.164903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2931 0.5681 -1.3853 1.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2576 -80.2171 -100.0613 -0.2198 -6.0275 -4.1162

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