GENERAL INFO

Title: 000014473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -387.926959403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3024 2.6723 -1.1639 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3508 -58.7913 -57.1836 4.3625 -3.9922 1.3642

JOB |

Energies

Energy Value Units
SCF Done: -387.926926895 Eh
Zero-point correction 0.199242 Eh
Thermal correction to Energy 0.210340 Eh
Thermal correction to Enthalpy 0.211285 Eh
Thermal correction to Gibbs Free Energy 0.162722 Eh
Sum of electronic and zero-point Energies -387.727684 Eh
Sum of electronic and thermal Energies -387.716587 Eh
Sum of electronic and thermal Enthalpies -387.715642 Eh
Sum of electronic and thermal Free Energies -387.764205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3555 2.7374 -0.9839 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6266 -58.8590 -56.9095 4.7842 -3.8139 1.1585

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