GENERAL INFO

Title: 000007772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4115
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: -464.301308282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0752 -1.7909 -0.2422 2.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3686 -67.5916 -61.6604 4.8763 0.7483 -0.6221

JOB |

Energies

Energy Value Units
SCF Done: -464.301281404 Eh
Zero-point correction 0.226757 Eh
Thermal correction to Energy 0.239795 Eh
Thermal correction to Enthalpy 0.240739 Eh
Thermal correction to Gibbs Free Energy 0.185660 Eh
Sum of electronic and zero-point Energies -464.074524 Eh
Sum of electronic and thermal Energies -464.061486 Eh
Sum of electronic and thermal Enthalpies -464.060542 Eh
Sum of electronic and thermal Free Energies -464.115622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 -1.7929 -0.3282 2.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2817 -67.4681 -61.8636 -4.7426 -0.7110 -1.2628

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