GENERAL INFO

Title: 000079126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51614
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: -386.967734316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2700 -0.2199 0.0725 3.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5604 -51.0837 -48.5832 0.5126 7.8968 -1.5447

JOB |

Energies

Energy Value Units
SCF Done: -386.967731619 Eh
Zero-point correction 0.193667 Eh
Thermal correction to Energy 0.204421 Eh
Thermal correction to Enthalpy 0.205365 Eh
Thermal correction to Gibbs Free Energy 0.157188 Eh
Sum of electronic and zero-point Energies -386.774065 Eh
Sum of electronic and thermal Energies -386.763311 Eh
Sum of electronic and thermal Enthalpies -386.762367 Eh
Sum of electronic and thermal Free Energies -386.810544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2709 -0.1952 -0.0958 3.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5152 -51.1681 -48.5984 -0.7451 7.9912 1.5352

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