GENERAL INFO

Title: 000176548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.622377144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0441 -0.6111 -0.0271 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4800 -39.5242 -45.6828 1.7062 0.1749 1.9747

JOB |

Energies

Energy Value Units
SCF Done: -310.622357222 Eh
Zero-point correction 0.166214 Eh
Thermal correction to Energy 0.175472 Eh
Thermal correction to Enthalpy 0.176416 Eh
Thermal correction to Gibbs Free Energy 0.131805 Eh
Sum of electronic and zero-point Energies -310.456143 Eh
Sum of electronic and thermal Energies -310.446886 Eh
Sum of electronic and thermal Enthalpies -310.445941 Eh
Sum of electronic and thermal Free Energies -310.490552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0742 -0.5245 0.1876 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7618 -38.7699 -46.2398 1.0499 -0.3977 -0.4145

Report data Creative Commons License
This HTML file Creative Commons License