GENERAL INFO

Title: 000008114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5540
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: -311.822513297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4049 0.0000 1.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4174 -46.3962 -45.2328 0.0000 -0.0023 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.822513296 Eh
Zero-point correction 0.189512 Eh
Thermal correction to Energy 0.199311 Eh
Thermal correction to Enthalpy 0.200256 Eh
Thermal correction to Gibbs Free Energy 0.154381 Eh
Sum of electronic and zero-point Energies -311.633001 Eh
Sum of electronic and thermal Energies -311.623202 Eh
Sum of electronic and thermal Enthalpies -311.622258 Eh
Sum of electronic and thermal Free Energies -311.668132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.4049 0.0000 1.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4174 -46.4824 -45.2328 0.0001 0.0033 0.0000

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