GENERAL INFO

Title: 000222213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O5
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: -884.792822135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 1.3665 1.0202 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8145 -110.4881 -109.4770 -10.1553 -10.0237 -3.1072

JOB |

Energies

Energy Value Units
SCF Done: -884.792763304 Eh
Zero-point correction 0.356092 Eh
Thermal correction to Energy 0.377858 Eh
Thermal correction to Enthalpy 0.378802 Eh
Thermal correction to Gibbs Free Energy 0.302015 Eh
Sum of electronic and zero-point Energies -884.436671 Eh
Sum of electronic and thermal Energies -884.414906 Eh
Sum of electronic and thermal Enthalpies -884.413961 Eh
Sum of electronic and thermal Free Energies -884.490748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 1.2150 1.1964 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4719 -109.6203 -109.0877 12.0419 8.9695 -2.5126

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