GENERAL INFO

Title: 000141746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73130
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: -349.860391249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8416 0.8762 0.4815 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8879 -53.2194 -49.8663 -3.4343 -0.0603 0.3313

JOB |

Energies

Energy Value Units
SCF Done: -349.860394328 Eh
Zero-point correction 0.193833 Eh
Thermal correction to Energy 0.204207 Eh
Thermal correction to Enthalpy 0.205151 Eh
Thermal correction to Gibbs Free Energy 0.158490 Eh
Sum of electronic and zero-point Energies -349.666561 Eh
Sum of electronic and thermal Energies -349.656188 Eh
Sum of electronic and thermal Enthalpies -349.655244 Eh
Sum of electronic and thermal Free Energies -349.701904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8329 0.9259 0.4172 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0826 -53.2845 -49.9285 -3.4834 0.0703 0.5275

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