GENERAL INFO

Title: 000085394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 4
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: -693.034151740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0926 0.7956 0.4195 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1522 -85.0048 -86.1663 -10.3516 -8.5783 1.1216

JOB |

Energies

Energy Value Units
SCF Done: -693.034152902 Eh
Zero-point correction 0.293632 Eh
Thermal correction to Energy 0.310153 Eh
Thermal correction to Enthalpy 0.311097 Eh
Thermal correction to Gibbs Free Energy 0.247985 Eh
Sum of electronic and zero-point Energies -692.740521 Eh
Sum of electronic and thermal Energies -692.724000 Eh
Sum of electronic and thermal Enthalpies -692.723056 Eh
Sum of electronic and thermal Free Energies -692.786168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0891 -0.7983 -0.4320 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1036 -85.1307 -86.2161 10.4220 8.6649 1.0538

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