GENERAL INFO

Title: 000239644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.183852653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0647 0.1267 -0.4103 0.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7777 -82.1143 -78.0240 -1.0621 1.0463 3.3046

JOB |

Energies

Energy Value Units
SCF Done: -651.183834737 Eh
Zero-point correction 0.204871 Eh
Thermal correction to Energy 0.218353 Eh
Thermal correction to Enthalpy 0.219297 Eh
Thermal correction to Gibbs Free Energy 0.161991 Eh
Sum of electronic and zero-point Energies -650.978964 Eh
Sum of electronic and thermal Energies -650.965482 Eh
Sum of electronic and thermal Enthalpies -650.964538 Eh
Sum of electronic and thermal Free Energies -651.021844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 0.4176 -0.0895 0.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9463 -78.4391 -81.3953 1.5370 -1.7570 3.4475

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