GENERAL INFO

Title: 000068827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43142
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: -959.635234646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0234 5.4552 -1.5694 6.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3032 -120.6369 -124.7780 13.2055 -6.6643 4.8036

JOB |

Energies

Energy Value Units
SCF Done: -959.635306845 Eh
Zero-point correction 0.350553 Eh
Thermal correction to Energy 0.368826 Eh
Thermal correction to Enthalpy 0.369770 Eh
Thermal correction to Gibbs Free Energy 0.306771 Eh
Sum of electronic and zero-point Energies -959.284754 Eh
Sum of electronic and thermal Energies -959.266481 Eh
Sum of electronic and thermal Enthalpies -959.265537 Eh
Sum of electronic and thermal Free Energies -959.328536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7967 5.5703 1.7223 6.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2825 -121.7433 -125.1728 -13.1599 -6.5889 -5.2818

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