GENERAL INFO

Title: 000208027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122366
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: -651.208957262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 -1.8557 0.5234 2.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5914 -85.0938 -82.4901 -0.7013 0.6497 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -651.208973272 Eh
Zero-point correction 0.203913 Eh
Thermal correction to Energy 0.217594 Eh
Thermal correction to Enthalpy 0.218539 Eh
Thermal correction to Gibbs Free Energy 0.162676 Eh
Sum of electronic and zero-point Energies -651.005061 Eh
Sum of electronic and thermal Energies -650.991379 Eh
Sum of electronic and thermal Enthalpies -650.990435 Eh
Sum of electronic and thermal Free Energies -651.046298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6799 1.9696 0.0617 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0150 -84.4893 -82.6878 -0.4494 0.5908 0.6889

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