GENERAL INFO

Title: 000015093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8955
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: -651.183381130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2769 -1.1581 1.9416 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7984 -80.8335 -78.7305 -2.4512 3.7917 -5.3534

JOB |

Energies

Energy Value Units
SCF Done: -651.183374798 Eh
Zero-point correction 0.204706 Eh
Thermal correction to Energy 0.217603 Eh
Thermal correction to Enthalpy 0.218547 Eh
Thermal correction to Gibbs Free Energy 0.164805 Eh
Sum of electronic and zero-point Energies -650.978668 Eh
Sum of electronic and thermal Energies -650.965772 Eh
Sum of electronic and thermal Enthalpies -650.964827 Eh
Sum of electronic and thermal Free Energies -651.018570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3518 1.2740 -1.8550 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0440 -79.9804 -79.1893 2.5418 -3.3938 -5.6349

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