GENERAL INFO

Title: 000015286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12562
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: -386.957625209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7214 -1.2249 -0.6426 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3659 -48.9011 -52.7418 -1.9410 3.7720 -1.7295

JOB |

Energies

Energy Value Units
SCF Done: -386.957615817 Eh
Zero-point correction 0.192698 Eh
Thermal correction to Energy 0.203755 Eh
Thermal correction to Enthalpy 0.204699 Eh
Thermal correction to Gibbs Free Energy 0.155266 Eh
Sum of electronic and zero-point Energies -386.764918 Eh
Sum of electronic and thermal Energies -386.753861 Eh
Sum of electronic and thermal Enthalpies -386.752917 Eh
Sum of electronic and thermal Free Energies -386.802350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 -1.3498 -0.3378 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5208 -50.0381 -51.5215 -0.9125 4.3356 -2.3541

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