GENERAL INFO

Title: 000142299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.421728831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0979 1.1172 0.1540 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4688 -42.7510 -43.7045 1.2843 -0.4105 0.0245

JOB |

Energies

Energy Value Units
SCF Done: -309.421724909 Eh
Zero-point correction 0.146396 Eh
Thermal correction to Energy 0.153797 Eh
Thermal correction to Enthalpy 0.154741 Eh
Thermal correction to Gibbs Free Energy 0.114792 Eh
Sum of electronic and zero-point Energies -309.275329 Eh
Sum of electronic and thermal Energies -309.267928 Eh
Sum of electronic and thermal Enthalpies -309.266983 Eh
Sum of electronic and thermal Free Energies -309.306933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1108 1.0932 -0.1497 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4918 -42.7123 -43.7048 -1.3228 -0.4082 -0.0319

Report data Creative Commons License
This HTML file Creative Commons License