GENERAL INFO

Title: 000025011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -386.942466375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3504 -0.8718 -1.7378 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7305 -49.7041 -51.3352 3.5611 -0.3087 0.5387

JOB |

Energies

Energy Value Units
SCF Done: -386.942493927 Eh
Zero-point correction 0.192786 Eh
Thermal correction to Energy 0.203748 Eh
Thermal correction to Enthalpy 0.204693 Eh
Thermal correction to Gibbs Free Energy 0.155930 Eh
Sum of electronic and zero-point Energies -386.749708 Eh
Sum of electronic and thermal Energies -386.738745 Eh
Sum of electronic and thermal Enthalpies -386.737801 Eh
Sum of electronic and thermal Free Energies -386.786564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3204 -0.9986 1.6920 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5974 -49.8684 -51.4496 -3.4347 -0.4282 -0.4215

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