GENERAL INFO

Title: 000250594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.277981662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 2.8943 -0.5265 3.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2453 -65.0614 -61.9780 5.4040 -0.3082 3.3373

JOB |

Energies

Energy Value Units
SCF Done: -464.277956734 Eh
Zero-point correction 0.231320 Eh
Thermal correction to Energy 0.241876 Eh
Thermal correction to Enthalpy 0.242820 Eh
Thermal correction to Gibbs Free Energy 0.196020 Eh
Sum of electronic and zero-point Energies -464.046636 Eh
Sum of electronic and thermal Energies -464.036081 Eh
Sum of electronic and thermal Enthalpies -464.035137 Eh
Sum of electronic and thermal Free Energies -464.081937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2462 -2.7696 0.3738 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7059 -64.3618 -61.7732 -5.0736 0.0105 2.9221

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