GENERAL INFO

Title: 000028537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.805557552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4629 -0.9897 -0.0564 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9087 -58.0836 -52.0359 -11.1061 -3.4448 -2.4455

JOB |

Energies

Energy Value Units
SCF Done: -423.805547206 Eh
Zero-point correction 0.175391 Eh
Thermal correction to Energy 0.186415 Eh
Thermal correction to Enthalpy 0.187359 Eh
Thermal correction to Gibbs Free Energy 0.137897 Eh
Sum of electronic and zero-point Energies -423.630156 Eh
Sum of electronic and thermal Energies -423.619132 Eh
Sum of electronic and thermal Enthalpies -423.618188 Eh
Sum of electronic and thermal Free Energies -423.667651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4435 1.0343 0.0890 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9976 -58.4483 -52.1396 11.4171 3.7100 -2.6719

Report data Creative Commons License
This HTML file Creative Commons License