GENERAL INFO

Title: 000225859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134317
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: -691.664124847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 3.5530 -0.5015 3.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2064 -92.3273 -90.8476 1.4324 -5.8642 -1.9096

JOB |

Energies

Energy Value Units
SCF Done: -691.664147828 Eh
Zero-point correction 0.253986 Eh
Thermal correction to Energy 0.270295 Eh
Thermal correction to Enthalpy 0.271239 Eh
Thermal correction to Gibbs Free Energy 0.206589 Eh
Sum of electronic and zero-point Energies -691.410162 Eh
Sum of electronic and thermal Energies -691.393853 Eh
Sum of electronic and thermal Enthalpies -691.392909 Eh
Sum of electronic and thermal Free Energies -691.457559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5657 -3.4882 0.1874 3.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5531 -92.1684 -92.2515 0.9233 4.6270 1.9226

Report data Creative Commons License
This HTML file Creative Commons License