GENERAL INFO

Title: 000043389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29283
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: -385.771790174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5438 -0.4918 0.1848 0.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1466 -51.5930 -48.3759 -2.3744 2.0413 2.9306

JOB |

Energies

Energy Value Units
SCF Done: -385.771803193 Eh
Zero-point correction 0.173745 Eh
Thermal correction to Energy 0.182589 Eh
Thermal correction to Enthalpy 0.183533 Eh
Thermal correction to Gibbs Free Energy 0.139388 Eh
Sum of electronic and zero-point Energies -385.598059 Eh
Sum of electronic and thermal Energies -385.589214 Eh
Sum of electronic and thermal Enthalpies -385.588270 Eh
Sum of electronic and thermal Free Energies -385.632415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5460 -0.4830 0.2006 0.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1353 -51.5708 -48.3727 -2.3159 2.1441 2.9477

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