GENERAL INFO

Title: 000011566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -349.895982038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8491 -0.9842 -1.0495 1.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8349 -46.4396 -51.2078 -0.6181 -2.6670 -0.7840

JOB |

Energies

Energy Value Units
SCF Done: -349.895982273 Eh
Zero-point correction 0.198343 Eh
Thermal correction to Energy 0.206820 Eh
Thermal correction to Enthalpy 0.207764 Eh
Thermal correction to Gibbs Free Energy 0.166069 Eh
Sum of electronic and zero-point Energies -349.697639 Eh
Sum of electronic and thermal Energies -349.689163 Eh
Sum of electronic and thermal Enthalpies -349.688218 Eh
Sum of electronic and thermal Free Energies -349.729913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8684 -0.9591 1.0571 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9245 -46.4358 -51.1807 0.5207 -2.6755 0.6928

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