GENERAL INFO

Title: 000066298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.046439370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1217 -1.5159 0.6570 1.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2618 -59.7647 -56.6743 -3.9380 -0.1540 3.3032

JOB |

Energies

Energy Value Units
SCF Done: -425.046418782 Eh
Zero-point correction 0.197830 Eh
Thermal correction to Energy 0.209509 Eh
Thermal correction to Enthalpy 0.210453 Eh
Thermal correction to Gibbs Free Energy 0.160105 Eh
Sum of electronic and zero-point Energies -424.848589 Eh
Sum of electronic and thermal Energies -424.836910 Eh
Sum of electronic and thermal Enthalpies -424.835966 Eh
Sum of electronic and thermal Free Energies -424.886313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0268 -1.6538 -0.0932 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8088 -62.0149 -54.9584 2.9553 -1.4542 -1.2466

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