GENERAL INFO

Title: 000110238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89069
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: -768.212510606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0187 1.1943 -0.2361 4.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7356 -99.9277 -91.2327 9.4609 -5.0982 5.6070

JOB |

Energies

Energy Value Units
SCF Done: -768.212508769 Eh
Zero-point correction 0.295612 Eh
Thermal correction to Energy 0.313313 Eh
Thermal correction to Enthalpy 0.314257 Eh
Thermal correction to Gibbs Free Energy 0.248722 Eh
Sum of electronic and zero-point Energies -767.916897 Eh
Sum of electronic and thermal Energies -767.899196 Eh
Sum of electronic and thermal Enthalpies -767.898252 Eh
Sum of electronic and thermal Free Energies -767.963787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9955 -1.2853 -0.1248 4.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3273 -100.6667 -90.7059 9.7859 4.2490 -5.1895

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