GENERAL INFO

Title: 000036336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -768.129126541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0505 1.1184 1.4920 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8306 -76.5399 -92.8317 -5.3671 -4.4960 2.4271

JOB |

Energies

Energy Value Units
SCF Done: -768.129141342 Eh
Zero-point correction 0.297706 Eh
Thermal correction to Energy 0.314461 Eh
Thermal correction to Enthalpy 0.315405 Eh
Thermal correction to Gibbs Free Energy 0.252074 Eh
Sum of electronic and zero-point Energies -767.831436 Eh
Sum of electronic and thermal Energies -767.814680 Eh
Sum of electronic and thermal Enthalpies -767.813736 Eh
Sum of electronic and thermal Free Energies -767.877067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9673 3.1869 -1.3006 3.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5075 -86.7034 -92.5139 2.6577 -4.8207 2.4019

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