GENERAL INFO

Title: 000252528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.657644814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7647 -2.9034 -1.4505 3.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0657 -89.9417 -86.7858 8.1002 7.8859 5.6598

JOB |

Energies

Energy Value Units
SCF Done: -691.657623177 Eh
Zero-point correction 0.253896 Eh
Thermal correction to Energy 0.270024 Eh
Thermal correction to Enthalpy 0.270968 Eh
Thermal correction to Gibbs Free Energy 0.209006 Eh
Sum of electronic and zero-point Energies -691.403727 Eh
Sum of electronic and thermal Energies -691.387599 Eh
Sum of electronic and thermal Enthalpies -691.386655 Eh
Sum of electronic and thermal Free Energies -691.448617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6204 3.2759 0.0605 3.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8371 -85.6950 -92.4139 10.8581 -2.9528 -4.0436

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