GENERAL INFO

Title: 000088523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56417
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: -386.908614316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1023 0.0309 0.0151 0.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3519 -51.3792 -50.7818 -1.6437 0.0186 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -386.908623735 Eh
Zero-point correction 0.190795 Eh
Thermal correction to Energy 0.201257 Eh
Thermal correction to Enthalpy 0.202201 Eh
Thermal correction to Gibbs Free Energy 0.155683 Eh
Sum of electronic and zero-point Energies -386.717828 Eh
Sum of electronic and thermal Energies -386.707367 Eh
Sum of electronic and thermal Enthalpies -386.706423 Eh
Sum of electronic and thermal Free Energies -386.752941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1017 -0.0327 0.0151 0.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3012 -51.4364 -50.7818 -1.4877 -0.0047 0.0070

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