GENERAL INFO

Title: 000070234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47265
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: -309.360597789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6639 0.5445 -1.3772 1.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1907 -41.9310 -42.4014 3.5965 -5.9436 -1.2683

JOB |

Energies

Energy Value Units
SCF Done: -309.360598908 Eh
Zero-point correction 0.143293 Eh
Thermal correction to Energy 0.152207 Eh
Thermal correction to Enthalpy 0.153152 Eh
Thermal correction to Gibbs Free Energy 0.109412 Eh
Sum of electronic and zero-point Energies -309.217306 Eh
Sum of electronic and thermal Energies -309.208392 Eh
Sum of electronic and thermal Enthalpies -309.207447 Eh
Sum of electronic and thermal Free Energies -309.251187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6504 0.6013 1.3599 1.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7841 -41.8737 -42.6159 -3.7623 -5.6000 1.1747

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