GENERAL INFO

Title: 000129668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.595543426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9392 1.1964 1.2680 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2068 -72.5250 -92.8593 11.4948 8.7061 -2.7227

JOB |

Energies

Energy Value Units
SCF Done: -691.595542810 Eh
Zero-point correction 0.253918 Eh
Thermal correction to Energy 0.270043 Eh
Thermal correction to Enthalpy 0.270988 Eh
Thermal correction to Gibbs Free Energy 0.209318 Eh
Sum of electronic and zero-point Energies -691.341625 Eh
Sum of electronic and thermal Energies -691.325499 Eh
Sum of electronic and thermal Enthalpies -691.324555 Eh
Sum of electronic and thermal Free Energies -691.386225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9188 1.2720 -1.2080 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7854 -72.1111 -92.7981 -11.4087 8.1373 3.4362

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