GENERAL INFO

Title: 000220821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133118
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: -651.172853827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 2.7456 -1.2425 3.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2059 -91.7812 -81.7366 1.3997 2.6702 -1.9280

JOB |

Energies

Energy Value Units
SCF Done: -651.172768625 Eh
Zero-point correction 0.207196 Eh
Thermal correction to Energy 0.219287 Eh
Thermal correction to Enthalpy 0.220231 Eh
Thermal correction to Gibbs Free Energy 0.167198 Eh
Sum of electronic and zero-point Energies -650.965573 Eh
Sum of electronic and thermal Energies -650.953482 Eh
Sum of electronic and thermal Enthalpies -650.952538 Eh
Sum of electronic and thermal Free Energies -651.005570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0059 -2.9713 -0.5997 3.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0240 -90.5045 -82.8834 1.8162 -3.0619 4.0418

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