GENERAL INFO

Title: 000037545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25431
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: -311.819868638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1327 0.0033 -1.1464 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6375 -42.8638 -46.4344 1.0615 0.5238 -2.2149

JOB |

Energies

Energy Value Units
SCF Done: -311.819870669 Eh
Zero-point correction 0.188983 Eh
Thermal correction to Energy 0.198753 Eh
Thermal correction to Enthalpy 0.199697 Eh
Thermal correction to Gibbs Free Energy 0.154344 Eh
Sum of electronic and zero-point Energies -311.630888 Eh
Sum of electronic and thermal Energies -311.621118 Eh
Sum of electronic and thermal Enthalpies -311.620174 Eh
Sum of electronic and thermal Free Energies -311.665527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0588 0.3845 1.1527 1.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9452 -42.5877 -46.4451 0.3875 1.2461 1.8829

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