GENERAL INFO

Title: 000007983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5660
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: -464.302257186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9792 1.6204 0.0047 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5732 -68.4441 -60.8686 -4.5836 -0.0206 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -464.302257897 Eh
Zero-point correction 0.226948 Eh
Thermal correction to Energy 0.239163 Eh
Thermal correction to Enthalpy 0.240107 Eh
Thermal correction to Gibbs Free Energy 0.187346 Eh
Sum of electronic and zero-point Energies -464.075310 Eh
Sum of electronic and thermal Energies -464.063095 Eh
Sum of electronic and thermal Enthalpies -464.062151 Eh
Sum of electronic and thermal Free Energies -464.114912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 -1.6260 0.0043 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5804 -68.5831 -60.8686 -4.5854 0.0110 -0.0067

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