GENERAL INFO

Title: 000110650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88935
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: -464.269603666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6898 0.0675 -0.9718 1.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9083 -59.0808 -60.5043 -9.2905 1.9015 1.1763

JOB |

Energies

Energy Value Units
SCF Done: -464.269602092 Eh
Zero-point correction 0.231079 Eh
Thermal correction to Energy 0.241752 Eh
Thermal correction to Enthalpy 0.242696 Eh
Thermal correction to Gibbs Free Energy 0.195855 Eh
Sum of electronic and zero-point Energies -464.038523 Eh
Sum of electronic and thermal Energies -464.027850 Eh
Sum of electronic and thermal Enthalpies -464.026906 Eh
Sum of electronic and thermal Free Energies -464.073747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6829 -0.0625 -0.9770 1.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9425 -59.0746 -60.5154 -9.2859 -1.8138 -1.1136

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