GENERAL INFO

Title: 000251294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155142
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: -691.661260092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 -0.0022 -0.3047 0.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0649 -81.5897 -98.5115 0.0122 -0.8332 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -691.661259726 Eh
Zero-point correction 0.253613 Eh
Thermal correction to Energy 0.268258 Eh
Thermal correction to Enthalpy 0.269203 Eh
Thermal correction to Gibbs Free Energy 0.209796 Eh
Sum of electronic and zero-point Energies -691.407646 Eh
Sum of electronic and thermal Energies -691.393001 Eh
Sum of electronic and thermal Enthalpies -691.392057 Eh
Sum of electronic and thermal Free Energies -691.451464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 -0.0011 0.3052 0.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1177 -81.5915 -98.5472 -0.0147 0.9176 0.1787

Report data Creative Commons License
This HTML file Creative Commons License