GENERAL INFO

Title: 000266804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O3
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: -649.987215914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4017 -1.7118 -2.5434 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6879 -72.1068 -85.8445 -15.8205 -2.9673 -6.9043

JOB |

Energies

Energy Value Units
SCF Done: -649.987204407 Eh
Zero-point correction 0.182334 Eh
Thermal correction to Energy 0.194558 Eh
Thermal correction to Enthalpy 0.195502 Eh
Thermal correction to Gibbs Free Energy 0.144527 Eh
Sum of electronic and zero-point Energies -649.804871 Eh
Sum of electronic and thermal Energies -649.792647 Eh
Sum of electronic and thermal Enthalpies -649.791703 Eh
Sum of electronic and thermal Free Energies -649.842678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5284 -1.6590 -2.5552 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0834 -70.7662 -85.8688 -15.6624 -3.5761 -6.2920

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