GENERAL INFO

Title: 000008108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5546
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: -310.602098533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4010 -1.7442 -0.0795 2.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3118 -43.1050 -46.1476 2.1274 0.1430 0.0671

JOB |

Energies

Energy Value Units
SCF Done: -310.602099725 Eh
Zero-point correction 0.166205 Eh
Thermal correction to Energy 0.175568 Eh
Thermal correction to Enthalpy 0.176512 Eh
Thermal correction to Gibbs Free Energy 0.131195 Eh
Sum of electronic and zero-point Energies -310.435895 Eh
Sum of electronic and thermal Energies -310.426532 Eh
Sum of electronic and thermal Enthalpies -310.425588 Eh
Sum of electronic and thermal Free Energies -310.470904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 1.7539 -0.0042 2.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5757 -43.2137 -46.1470 2.3530 -0.0225 -0.0402

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