GENERAL INFO

Title: 000094264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61875
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: -387.902231852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4691 -2.0618 0.1158 2.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4723 -57.5305 -54.2210 6.6201 -0.0738 0.6046

JOB |

Energies

Energy Value Units
SCF Done: -387.902220547 Eh
Zero-point correction 0.204348 Eh
Thermal correction to Energy 0.213078 Eh
Thermal correction to Enthalpy 0.214022 Eh
Thermal correction to Gibbs Free Energy 0.170777 Eh
Sum of electronic and zero-point Energies -387.697872 Eh
Sum of electronic and thermal Energies -387.689142 Eh
Sum of electronic and thermal Enthalpies -387.688198 Eh
Sum of electronic and thermal Free Energies -387.731444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4769 2.0588 0.0424 2.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6341 -57.5467 -54.1861 6.7048 -0.1867 -0.4287

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