GENERAL INFO

Title: 000190319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116493
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: -385.761540274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 -2.7815 -1.1871 3.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5603 -50.0624 -47.2387 -10.3344 6.5585 -1.8053

JOB |

Energies

Energy Value Units
SCF Done: -385.761539284 Eh
Zero-point correction 0.170714 Eh
Thermal correction to Energy 0.180922 Eh
Thermal correction to Enthalpy 0.181866 Eh
Thermal correction to Gibbs Free Energy 0.134066 Eh
Sum of electronic and zero-point Energies -385.590825 Eh
Sum of electronic and thermal Energies -385.580617 Eh
Sum of electronic and thermal Enthalpies -385.579673 Eh
Sum of electronic and thermal Free Energies -385.627474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 2.7012 1.3480 3.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1967 -50.1447 -47.5273 11.1707 -5.8609 -1.9556

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