GENERAL INFO

Title: 000142055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72895
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: -387.924365781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0208 -1.4106 -0.6501 1.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7107 -55.9034 -56.4567 -2.7229 -1.8339 -0.7671

JOB |

Energies

Energy Value Units
SCF Done: -387.924345036 Eh
Zero-point correction 0.204958 Eh
Thermal correction to Energy 0.213453 Eh
Thermal correction to Enthalpy 0.214397 Eh
Thermal correction to Gibbs Free Energy 0.171962 Eh
Sum of electronic and zero-point Energies -387.719387 Eh
Sum of electronic and thermal Energies -387.710892 Eh
Sum of electronic and thermal Enthalpies -387.709948 Eh
Sum of electronic and thermal Free Energies -387.752383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 -1.3754 0.7221 1.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6825 -55.8976 -56.5571 2.5571 -1.9432 0.7784

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