GENERAL INFO

Title: 000094268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.421093227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8085 -1.6649 0.6605 5.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3931 -41.4960 -43.4531 -4.2203 2.5355 -0.9411

JOB |

Energies

Energy Value Units
SCF Done: -309.421122632 Eh
Zero-point correction 0.143507 Eh
Thermal correction to Energy 0.152223 Eh
Thermal correction to Enthalpy 0.153168 Eh
Thermal correction to Gibbs Free Energy 0.109717 Eh
Sum of electronic and zero-point Energies -309.277616 Eh
Sum of electronic and thermal Energies -309.268899 Eh
Sum of electronic and thermal Enthalpies -309.267955 Eh
Sum of electronic and thermal Free Energies -309.311406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8642 1.5948 -0.3508 5.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3149 -40.7702 -43.7791 -4.2811 0.3733 0.6694

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