GENERAL INFO

Title: 000081367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -767.029719806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.3919 -0.0001 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2013 -83.6366 -90.6119 0.0067 17.4545 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -767.029717233 Eh
Zero-point correction 0.271647 Eh
Thermal correction to Energy 0.290374 Eh
Thermal correction to Enthalpy 0.291318 Eh
Thermal correction to Gibbs Free Energy 0.217371 Eh
Sum of electronic and zero-point Energies -766.758071 Eh
Sum of electronic and thermal Energies -766.739343 Eh
Sum of electronic and thermal Enthalpies -766.738399 Eh
Sum of electronic and thermal Free Energies -766.812346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.3918 -0.0017 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5469 -83.1794 -92.2657 0.0028 17.5462 0.0030

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