GENERAL INFO

Title: 000179972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -651.211059207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1663 2.0597 -0.5398 2.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5298 -76.8793 -85.0166 -0.0840 2.9461 -3.0564

JOB |

Energies

Energy Value Units
SCF Done: -651.211032733 Eh
Zero-point correction 0.206314 Eh
Thermal correction to Energy 0.218844 Eh
Thermal correction to Enthalpy 0.219788 Eh
Thermal correction to Gibbs Free Energy 0.165035 Eh
Sum of electronic and zero-point Energies -651.004719 Eh
Sum of electronic and thermal Energies -650.992188 Eh
Sum of electronic and thermal Enthalpies -650.991244 Eh
Sum of electronic and thermal Free Energies -651.045998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 2.0492 -0.3252 2.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3967 -76.9239 -85.7316 0.1388 1.0814 -2.3917

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