GENERAL INFO

Title: 000012375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12805
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: -386.947806014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0286 0.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4486 -51.0042 -50.3362 -6.3335 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -386.947806660 Eh
Zero-point correction 0.193269 Eh
Thermal correction to Energy 0.204216 Eh
Thermal correction to Enthalpy 0.205160 Eh
Thermal correction to Gibbs Free Energy 0.156042 Eh
Sum of electronic and zero-point Energies -386.754537 Eh
Sum of electronic and thermal Energies -386.743591 Eh
Sum of electronic and thermal Enthalpies -386.742646 Eh
Sum of electronic and thermal Free Energies -386.791764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0286 0.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4103 -51.0424 -50.3363 -6.3106 0.0002 0.0001

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