GENERAL INFO

Title: 000164930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104052
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: -309.409159056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8451 2.4809 0.3405 3.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5747 -43.4631 -41.9718 -7.3993 -0.1640 -1.4057

JOB |

Energies

Energy Value Units
SCF Done: -309.409161507 Eh
Zero-point correction 0.142662 Eh
Thermal correction to Energy 0.151410 Eh
Thermal correction to Enthalpy 0.152354 Eh
Thermal correction to Gibbs Free Energy 0.108578 Eh
Sum of electronic and zero-point Energies -309.266499 Eh
Sum of electronic and thermal Energies -309.257752 Eh
Sum of electronic and thermal Enthalpies -309.256807 Eh
Sum of electronic and thermal Free Energies -309.300583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8411 2.4714 -0.4215 3.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6996 -43.4875 -42.0716 7.5608 -0.3990 1.3842

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