GENERAL INFO

Title: 000169980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102624
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: -310.599209530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0033 1.3072 0.3465 2.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3929 -46.8288 -42.7547 5.7574 0.3276 -0.7589

JOB |

Energies

Energy Value Units
SCF Done: -310.599202127 Eh
Zero-point correction 0.167483 Eh
Thermal correction to Energy 0.176008 Eh
Thermal correction to Enthalpy 0.176953 Eh
Thermal correction to Gibbs Free Energy 0.134500 Eh
Sum of electronic and zero-point Energies -310.431719 Eh
Sum of electronic and thermal Energies -310.423194 Eh
Sum of electronic and thermal Enthalpies -310.422250 Eh
Sum of electronic and thermal Free Energies -310.464702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9543 1.2833 0.6137 2.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3851 -46.5256 -43.1384 5.5260 1.4427 -1.5723

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