GENERAL INFO

Title: 000104596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -960.822197525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9297 -5.3182 0.9863 5.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1327 -117.9204 -120.5484 4.5873 0.2256 -2.1597

JOB |

Energies

Energy Value Units
SCF Done: -960.822151934 Eh
Zero-point correction 0.368512 Eh
Thermal correction to Energy 0.391206 Eh
Thermal correction to Enthalpy 0.392150 Eh
Thermal correction to Gibbs Free Energy 0.311225 Eh
Sum of electronic and zero-point Energies -960.453640 Eh
Sum of electronic and thermal Energies -960.430946 Eh
Sum of electronic and thermal Enthalpies -960.430002 Eh
Sum of electronic and thermal Free Energies -960.510927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6334 -5.0288 -0.8633 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2652 -117.2086 -120.3403 -1.5198 1.9445 2.2525

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