GENERAL INFO

Title: 000007342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4504
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: -385.801066646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8232 1.4539 -0.8511 1.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4624 -52.7594 -50.5687 2.6464 -1.5344 3.1135

JOB |

Energies

Energy Value Units
SCF Done: -385.801074937 Eh
Zero-point correction 0.171017 Eh
Thermal correction to Energy 0.181316 Eh
Thermal correction to Enthalpy 0.182261 Eh
Thermal correction to Gibbs Free Energy 0.134613 Eh
Sum of electronic and zero-point Energies -385.630058 Eh
Sum of electronic and thermal Energies -385.619759 Eh
Sum of electronic and thermal Enthalpies -385.618814 Eh
Sum of electronic and thermal Free Energies -385.666462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 1.4395 0.8899 1.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4368 -52.7885 -50.7139 -2.4574 -1.7337 -3.2026

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