GENERAL INFO

Title: 000136440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.614254522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9939 -1.0362 0.8190 1.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6916 -45.6659 -43.0124 -0.1491 3.8047 1.0317

JOB |

Energies

Energy Value Units
SCF Done: -310.614238737 Eh
Zero-point correction 0.165173 Eh
Thermal correction to Energy 0.174298 Eh
Thermal correction to Enthalpy 0.175242 Eh
Thermal correction to Gibbs Free Energy 0.131917 Eh
Sum of electronic and zero-point Energies -310.449066 Eh
Sum of electronic and thermal Energies -310.439941 Eh
Sum of electronic and thermal Enthalpies -310.438997 Eh
Sum of electronic and thermal Free Energies -310.482321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9679 1.2033 -0.5895 1.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2389 -46.0638 -43.0365 1.0246 -3.7961 0.3390

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