GENERAL INFO

Title: 000185443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111079
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: -959.613791306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6348 1.5826 0.4407 1.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7343 -116.2979 -121.1768 0.1486 3.7533 -3.9151

JOB |

Energies

Energy Value Units
SCF Done: -959.613828817 Eh
Zero-point correction 0.345708 Eh
Thermal correction to Energy 0.368185 Eh
Thermal correction to Enthalpy 0.369129 Eh
Thermal correction to Gibbs Free Energy 0.291793 Eh
Sum of electronic and zero-point Energies -959.268121 Eh
Sum of electronic and thermal Energies -959.245644 Eh
Sum of electronic and thermal Enthalpies -959.244700 Eh
Sum of electronic and thermal Free Energies -959.322036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5025 -1.6750 0.2104 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9349 -116.9528 -119.8775 -1.3115 -4.4781 5.2618

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