GENERAL INFO

Title: 000138264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72273
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: -310.600727336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 2.6259 0.0042 2.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6814 -51.6741 -42.4432 -0.0569 0.5693 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -310.600727611 Eh
Zero-point correction 0.166959 Eh
Thermal correction to Energy 0.175692 Eh
Thermal correction to Enthalpy 0.176636 Eh
Thermal correction to Gibbs Free Energy 0.133516 Eh
Sum of electronic and zero-point Energies -310.433769 Eh
Sum of electronic and thermal Energies -310.425036 Eh
Sum of electronic and thermal Enthalpies -310.424092 Eh
Sum of electronic and thermal Free Energies -310.467212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.6259 0.0036 2.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6669 -52.0061 -42.4574 0.0016 0.5468 -0.0094

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