GENERAL INFO

Title: 000040893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27755
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: -310.613787045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 2.0003 -1.2811 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9462 -46.9240 -45.3060 -0.7596 0.2818 2.3156

JOB |

Energies

Energy Value Units
SCF Done: -310.613759358 Eh
Zero-point correction 0.166975 Eh
Thermal correction to Energy 0.175486 Eh
Thermal correction to Enthalpy 0.176430 Eh
Thermal correction to Gibbs Free Energy 0.134116 Eh
Sum of electronic and zero-point Energies -310.446784 Eh
Sum of electronic and thermal Energies -310.438274 Eh
Sum of electronic and thermal Enthalpies -310.437329 Eh
Sum of electronic and thermal Free Energies -310.479643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 2.0047 1.2988 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8505 -46.9222 -45.4644 -0.0044 0.0001 -2.4201

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