GENERAL INFO

Title: 000143007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75942
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: -310.601517210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2408 1.2160 1.3971 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9441 -41.0796 -46.3688 -2.7532 -1.6095 0.9808

JOB |

Energies

Energy Value Units
SCF Done: -310.601479548 Eh
Zero-point correction 0.166244 Eh
Thermal correction to Energy 0.175360 Eh
Thermal correction to Enthalpy 0.176304 Eh
Thermal correction to Gibbs Free Energy 0.132335 Eh
Sum of electronic and zero-point Energies -310.435236 Eh
Sum of electronic and thermal Energies -310.426120 Eh
Sum of electronic and thermal Enthalpies -310.425176 Eh
Sum of electronic and thermal Free Energies -310.469144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 1.1891 1.2218 2.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5597 -40.3156 -46.5393 -2.1616 -1.3202 0.6632

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