GENERAL INFO

Title: 000007359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.628734696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 3.2534 -0.6758 3.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0482 -52.6055 -43.0695 0.0399 -0.0054 1.2135

JOB |

Energies

Energy Value Units
SCF Done: -310.628752428 Eh
Zero-point correction 0.166266 Eh
Thermal correction to Energy 0.175488 Eh
Thermal correction to Enthalpy 0.176433 Eh
Thermal correction to Gibbs Free Energy 0.131777 Eh
Sum of electronic and zero-point Energies -310.462486 Eh
Sum of electronic and thermal Energies -310.453264 Eh
Sum of electronic and thermal Enthalpies -310.452320 Eh
Sum of electronic and thermal Free Energies -310.496975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -3.2114 0.8540 3.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0479 -52.6375 -43.2737 0.0078 -0.0008 1.8348

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