GENERAL INFO

Title: 000138185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70389
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: -386.897042652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0622 -0.0071 0.8647 1.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3991 -52.1830 -49.9999 2.4406 4.7118 0.2898

JOB |

Energies

Energy Value Units
SCF Done: -386.897044534 Eh
Zero-point correction 0.192256 Eh
Thermal correction to Energy 0.203674 Eh
Thermal correction to Enthalpy 0.204618 Eh
Thermal correction to Gibbs Free Energy 0.154096 Eh
Sum of electronic and zero-point Energies -386.704789 Eh
Sum of electronic and thermal Energies -386.693371 Eh
Sum of electronic and thermal Enthalpies -386.692426 Eh
Sum of electronic and thermal Free Energies -386.742949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0433 -0.0032 0.8874 1.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3178 -52.0767 -50.2943 2.5949 -4.6876 -0.4046

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