GENERAL INFO

Title: 000142883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76035
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: -310.609603951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9513 0.0507 -0.0197 0.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0711 -45.3507 -46.1728 -1.9550 -1.2561 0.8168

JOB |

Energies

Energy Value Units
SCF Done: -310.609604672 Eh
Zero-point correction 0.166306 Eh
Thermal correction to Energy 0.175313 Eh
Thermal correction to Enthalpy 0.176257 Eh
Thermal correction to Gibbs Free Energy 0.133197 Eh
Sum of electronic and zero-point Energies -310.443299 Eh
Sum of electronic and thermal Energies -310.434292 Eh
Sum of electronic and thermal Enthalpies -310.433347 Eh
Sum of electronic and thermal Free Energies -310.476408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9509 0.0587 0.0065 0.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8838 -44.9575 -46.6698 2.0862 -0.0025 -0.0100

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