GENERAL INFO

Title: 000095609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60800
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: -385.783525541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4035 3.1243 0.9712 3.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3870 -52.0175 -49.2986 1.1362 -3.1608 0.6655

JOB |

Energies

Energy Value Units
SCF Done: -385.783487410 Eh
Zero-point correction 0.170412 Eh
Thermal correction to Energy 0.180511 Eh
Thermal correction to Enthalpy 0.181455 Eh
Thermal correction to Gibbs Free Energy 0.134905 Eh
Sum of electronic and zero-point Energies -385.613075 Eh
Sum of electronic and thermal Energies -385.602976 Eh
Sum of electronic and thermal Enthalpies -385.602032 Eh
Sum of electronic and thermal Free Energies -385.648582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4334 -2.9630 -1.3567 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3598 -52.0296 -49.4370 -1.4967 2.8965 0.0589

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