GENERAL INFO

Title: 000076382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48829
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: -464.256316599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 -0.0783 -0.0152 0.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8322 -65.4594 -60.5346 7.8849 2.5153 3.5032

JOB |

Energies

Energy Value Units
SCF Done: -464.256324690 Eh
Zero-point correction 0.225240 Eh
Thermal correction to Energy 0.237752 Eh
Thermal correction to Enthalpy 0.238697 Eh
Thermal correction to Gibbs Free Energy 0.188354 Eh
Sum of electronic and zero-point Energies -464.031085 Eh
Sum of electronic and thermal Energies -464.018572 Eh
Sum of electronic and thermal Enthalpies -464.017628 Eh
Sum of electronic and thermal Free Energies -464.067970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0597 0.0794 0.0161 0.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1974 -65.1605 -60.4656 -7.9143 -2.4351 3.6604

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