GENERAL INFO

Title: 000011508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -311.826564936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2183 1.6913 0.7950 2.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8865 -47.9054 -45.2637 -5.6321 -3.3252 0.3501

JOB |

Energies

Energy Value Units
SCF Done: -311.826558076 Eh
Zero-point correction 0.190065 Eh
Thermal correction to Energy 0.199559 Eh
Thermal correction to Enthalpy 0.200503 Eh
Thermal correction to Gibbs Free Energy 0.156016 Eh
Sum of electronic and zero-point Energies -311.636493 Eh
Sum of electronic and thermal Energies -311.626999 Eh
Sum of electronic and thermal Enthalpies -311.626055 Eh
Sum of electronic and thermal Free Energies -311.670542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2334 1.6739 0.8085 2.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9587 -47.7683 -45.2941 -5.5955 -3.3479 0.3579

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