GENERAL INFO

Title: 000026608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2
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: -385.805884086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8233 -0.4625 -1.2879 1.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7010 -48.0238 -53.3294 -3.3772 -1.2042 -3.4695

JOB |

Energies

Energy Value Units
SCF Done: -385.805915559 Eh
Zero-point correction 0.171322 Eh
Thermal correction to Energy 0.181211 Eh
Thermal correction to Enthalpy 0.182156 Eh
Thermal correction to Gibbs Free Energy 0.136418 Eh
Sum of electronic and zero-point Energies -385.634593 Eh
Sum of electronic and thermal Energies -385.624704 Eh
Sum of electronic and thermal Enthalpies -385.623760 Eh
Sum of electronic and thermal Free Energies -385.669497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 -0.5378 -1.3333 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8945 -48.7453 -53.5137 -3.0935 -0.5730 -3.6979

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