GENERAL INFO

Title: 000024625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.301344231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4655 -0.5338 -1.4939 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3974 -61.4751 -63.9197 -0.0284 -8.6148 -3.1711

JOB |

Energies

Energy Value Units
SCF Done: -464.301340015 Eh
Zero-point correction 0.226334 Eh
Thermal correction to Energy 0.238639 Eh
Thermal correction to Enthalpy 0.239584 Eh
Thermal correction to Gibbs Free Energy 0.186480 Eh
Sum of electronic and zero-point Energies -464.075006 Eh
Sum of electronic and thermal Energies -464.062701 Eh
Sum of electronic and thermal Enthalpies -464.061756 Eh
Sum of electronic and thermal Free Energies -464.114860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 0.5064 1.5372 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2987 -61.2084 -64.5349 -0.2503 8.6802 -3.2667

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