GENERAL INFO

Title: 000140595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72585
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: -386.977563804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8611 2.2122 -1.9579 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1943 -53.5094 -48.8199 -0.1942 0.2368 2.6465

JOB |

Energies

Energy Value Units
SCF Done: -386.977544500 Eh
Zero-point correction 0.194095 Eh
Thermal correction to Energy 0.204422 Eh
Thermal correction to Enthalpy 0.205366 Eh
Thermal correction to Gibbs Free Energy 0.158941 Eh
Sum of electronic and zero-point Energies -386.783449 Eh
Sum of electronic and thermal Energies -386.773123 Eh
Sum of electronic and thermal Enthalpies -386.772179 Eh
Sum of electronic and thermal Free Energies -386.818603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7904 -2.2391 1.9929 3.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2051 -53.4569 -48.6843 0.3507 -0.1445 2.4751

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