GENERAL INFO

Title: 000268870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164094
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: -691.628571794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7561 4.2152 -1.0852 5.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0117 -79.7818 -90.4945 -2.0805 -3.0463 0.4269

JOB |

Energies

Energy Value Units
SCF Done: -691.628560236 Eh
Zero-point correction 0.252991 Eh
Thermal correction to Energy 0.269565 Eh
Thermal correction to Enthalpy 0.270509 Eh
Thermal correction to Gibbs Free Energy 0.208237 Eh
Sum of electronic and zero-point Energies -691.375570 Eh
Sum of electronic and thermal Energies -691.358996 Eh
Sum of electronic and thermal Enthalpies -691.358052 Eh
Sum of electronic and thermal Free Energies -691.420323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8750 4.2139 0.7200 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3300 -79.3163 -90.8701 1.4260 -3.3946 -0.7090

Report data Creative Commons License
This HTML file Creative Commons License