GENERAL INFO

Title: 000087167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57086
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: -464.247421260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2866 -4.3629 0.0601 4.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7405 -65.3783 -61.2992 -16.0428 0.2322 0.1285

JOB |

Energies

Energy Value Units
SCF Done: -464.247425215 Eh
Zero-point correction 0.225664 Eh
Thermal correction to Energy 0.238686 Eh
Thermal correction to Enthalpy 0.239631 Eh
Thermal correction to Gibbs Free Energy 0.184448 Eh
Sum of electronic and zero-point Energies -464.021762 Eh
Sum of electronic and thermal Energies -464.008739 Eh
Sum of electronic and thermal Enthalpies -464.007795 Eh
Sum of electronic and thermal Free Energies -464.062977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2474 -4.3747 0.0062 4.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7383 -65.7790 -61.2964 16.5623 -0.0244 0.0012

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