GENERAL INFO

Title: 000238489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145462
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: -651.210625551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2874 0.6497 -1.9663 5.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1884 -89.3498 -78.6410 1.8308 -3.9635 -3.2438

JOB |

Energies

Energy Value Units
SCF Done: -651.210597669 Eh
Zero-point correction 0.207486 Eh
Thermal correction to Energy 0.218866 Eh
Thermal correction to Enthalpy 0.219810 Eh
Thermal correction to Gibbs Free Energy 0.170824 Eh
Sum of electronic and zero-point Energies -651.003112 Eh
Sum of electronic and thermal Energies -650.991732 Eh
Sum of electronic and thermal Enthalpies -650.990788 Eh
Sum of electronic and thermal Free Energies -651.039774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3441 -0.7526 -1.7664 5.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4322 -88.8096 -78.9217 2.0627 3.4098 4.0601

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