GENERAL INFO

Title: 000246990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2
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: -385.752586614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6723 1.6653 -0.3277 3.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9183 -50.8828 -48.5154 0.0174 4.5304 0.4598

JOB |

Energies

Energy Value Units
SCF Done: -385.752586303 Eh
Zero-point correction 0.169408 Eh
Thermal correction to Energy 0.179828 Eh
Thermal correction to Enthalpy 0.180772 Eh
Thermal correction to Gibbs Free Energy 0.133600 Eh
Sum of electronic and zero-point Energies -385.583179 Eh
Sum of electronic and thermal Energies -385.572759 Eh
Sum of electronic and thermal Enthalpies -385.571815 Eh
Sum of electronic and thermal Free Energies -385.618986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6474 1.7083 0.3065 3.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0773 -50.9504 -48.4332 0.0325 4.5314 -0.3394

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