GENERAL INFO

Title: 000118173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 5
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: -959.706011661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7242 1.8391 -0.8359 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2113 -133.0779 -119.3470 7.0144 -3.7616 2.2315

JOB |

Energies

Energy Value Units
SCF Done: -959.706007888 Eh
Zero-point correction 0.344995 Eh
Thermal correction to Energy 0.366912 Eh
Thermal correction to Enthalpy 0.367856 Eh
Thermal correction to Gibbs Free Energy 0.291212 Eh
Sum of electronic and zero-point Energies -959.361013 Eh
Sum of electronic and thermal Energies -959.339096 Eh
Sum of electronic and thermal Enthalpies -959.338152 Eh
Sum of electronic and thermal Free Energies -959.414796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7300 2.0135 -0.0920 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6258 -133.0239 -119.6891 8.0087 -0.6670 -2.9451

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