GENERAL INFO

Title: 000110740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88876
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: -464.306270153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8958 -0.8188 -0.4087 2.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6558 -58.8930 -62.1001 -7.4583 -2.7104 -0.8947

JOB |

Energies

Energy Value Units
SCF Done: -464.306257326 Eh
Zero-point correction 0.226270 Eh
Thermal correction to Energy 0.238584 Eh
Thermal correction to Enthalpy 0.239528 Eh
Thermal correction to Gibbs Free Energy 0.186806 Eh
Sum of electronic and zero-point Energies -464.079987 Eh
Sum of electronic and thermal Energies -464.067673 Eh
Sum of electronic and thermal Enthalpies -464.066729 Eh
Sum of electronic and thermal Free Energies -464.119451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9079 0.7949 0.4001 2.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0108 -58.9280 -61.9399 7.3801 3.0227 -0.2711

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