GENERAL INFO

Title: 000149941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -650.006520140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8624 -4.5385 -0.1862 5.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4979 -80.4139 -83.9559 -12.8051 -1.0768 0.3309

JOB |

Energies

Energy Value Units
SCF Done: -650.006521042 Eh
Zero-point correction 0.180832 Eh
Thermal correction to Energy 0.194228 Eh
Thermal correction to Enthalpy 0.195172 Eh
Thermal correction to Gibbs Free Energy 0.138692 Eh
Sum of electronic and zero-point Energies -649.825689 Eh
Sum of electronic and thermal Energies -649.812293 Eh
Sum of electronic and thermal Enthalpies -649.811349 Eh
Sum of electronic and thermal Free Energies -649.867829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7939 -4.5997 0.0261 5.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0975 -80.6833 -83.9918 12.0734 -0.1128 0.0694

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