GENERAL INFO

Title: 000156145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94688
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: -959.698590663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3263 1.3984 -1.0973 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2384 -105.0872 -120.7612 16.7560 -4.8145 -1.4455

JOB |

Energies

Energy Value Units
SCF Done: -959.698521796 Eh
Zero-point correction 0.348090 Eh
Thermal correction to Energy 0.368021 Eh
Thermal correction to Enthalpy 0.368966 Eh
Thermal correction to Gibbs Free Energy 0.301598 Eh
Sum of electronic and zero-point Energies -959.350432 Eh
Sum of electronic and thermal Energies -959.330500 Eh
Sum of electronic and thermal Enthalpies -959.329556 Eh
Sum of electronic and thermal Free Energies -959.396924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 -1.3767 -1.0587 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3073 -106.6925 -119.4496 17.5252 4.4522 3.8020

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