GENERAL INFO

Title: 000064805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38862
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: -651.170246716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8512 1.2877 0.0330 3.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1002 -79.5740 -82.3589 -11.2524 -1.6501 -0.3087

JOB |

Energies

Energy Value Units
SCF Done: -651.170221304 Eh
Zero-point correction 0.203990 Eh
Thermal correction to Energy 0.216506 Eh
Thermal correction to Enthalpy 0.217451 Eh
Thermal correction to Gibbs Free Energy 0.163417 Eh
Sum of electronic and zero-point Energies -650.966231 Eh
Sum of electronic and thermal Energies -650.953715 Eh
Sum of electronic and thermal Enthalpies -650.952771 Eh
Sum of electronic and thermal Free Energies -651.006805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8320 1.3229 -0.1423 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4321 -79.6787 -82.4112 11.0694 -2.5164 0.1678

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