GENERAL INFO

Title: 000296037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.532405122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5898 -0.6223 -1.5943 1.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6249 -82.1983 -82.7171 -0.1128 -3.2636 -3.0216

JOB |

Energies

Energy Value Units
SCF Done: -616.532399836 Eh
Zero-point correction 0.250878 Eh
Thermal correction to Energy 0.265599 Eh
Thermal correction to Enthalpy 0.266543 Eh
Thermal correction to Gibbs Free Energy 0.207575 Eh
Sum of electronic and zero-point Energies -616.281522 Eh
Sum of electronic and thermal Energies -616.266801 Eh
Sum of electronic and thermal Enthalpies -616.265857 Eh
Sum of electronic and thermal Free Energies -616.324825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5829 -0.5363 1.6277 1.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6293 -81.7406 -83.1834 -0.1339 -2.9347 3.2145

Report data Creative Commons License
This HTML file Creative Commons License