GENERAL INFO

Title: 000138539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108395
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: -310.623052773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 1.1838 -1.0256 1.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9796 -45.1448 -43.9248 2.0637 -0.0613 1.0160

JOB |

Energies

Energy Value Units
SCF Done: -310.623044583 Eh
Zero-point correction 0.169294 Eh
Thermal correction to Energy 0.177018 Eh
Thermal correction to Enthalpy 0.177962 Eh
Thermal correction to Gibbs Free Energy 0.136427 Eh
Sum of electronic and zero-point Energies -310.453751 Eh
Sum of electronic and thermal Energies -310.446027 Eh
Sum of electronic and thermal Enthalpies -310.445083 Eh
Sum of electronic and thermal Free Energies -310.486617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1315 1.1816 1.0435 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0304 -45.2368 -43.8957 -2.1671 -0.3185 -0.9002

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