GENERAL INFO

Title: 000151994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99065
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: -309.390797924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1077 1.7363 0.3625 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3732 -40.9924 -46.3621 5.0094 0.6343 1.2781

JOB |

Energies

Energy Value Units
SCF Done: -309.390785809 Eh
Zero-point correction 0.142504 Eh
Thermal correction to Energy 0.151583 Eh
Thermal correction to Enthalpy 0.152527 Eh
Thermal correction to Gibbs Free Energy 0.108404 Eh
Sum of electronic and zero-point Energies -309.248282 Eh
Sum of electronic and thermal Energies -309.239203 Eh
Sum of electronic and thermal Enthalpies -309.238259 Eh
Sum of electronic and thermal Free Energies -309.282381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1283 1.7604 0.0510 2.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3133 -40.9478 -46.6784 -4.8277 -0.1380 -0.1170

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