GENERAL INFO

Title: 000138368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72182
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: -310.642302253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2888 3.1145 -0.0058 3.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6445 -48.3346 -43.1461 5.6267 0.0006 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -310.642298483 Eh
Zero-point correction 0.165828 Eh
Thermal correction to Energy 0.174439 Eh
Thermal correction to Enthalpy 0.175383 Eh
Thermal correction to Gibbs Free Energy 0.132039 Eh
Sum of electronic and zero-point Energies -310.476470 Eh
Sum of electronic and thermal Energies -310.467860 Eh
Sum of electronic and thermal Enthalpies -310.466915 Eh
Sum of electronic and thermal Free Energies -310.510259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2133 -3.1206 0.0043 3.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4013 -48.7538 -43.1460 5.7064 -0.0204 0.0047

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