GENERAL INFO

Title: 000151039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99525
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: -310.608976492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2348 0.8515 1.8323 2.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2610 -43.4853 -46.8731 1.7515 6.2382 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -310.608981632 Eh
Zero-point correction 0.166023 Eh
Thermal correction to Energy 0.175424 Eh
Thermal correction to Enthalpy 0.176369 Eh
Thermal correction to Gibbs Free Energy 0.131541 Eh
Sum of electronic and zero-point Energies -310.442959 Eh
Sum of electronic and thermal Energies -310.433557 Eh
Sum of electronic and thermal Enthalpies -310.432613 Eh
Sum of electronic and thermal Free Energies -310.477440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2774 1.2163 1.6065 2.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6186 -43.8248 -46.2213 2.9084 6.0220 -0.6487

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