GENERAL INFO

Title: 000106314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -846.676067678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6629 -1.5110 -1.6190 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6315 -88.3697 -104.9417 1.2436 2.8678 -3.6986

JOB |

Energies

Energy Value Units
SCF Done: -846.676047706 Eh
Zero-point correction 0.349715 Eh
Thermal correction to Energy 0.371279 Eh
Thermal correction to Enthalpy 0.372223 Eh
Thermal correction to Gibbs Free Energy 0.293694 Eh
Sum of electronic and zero-point Energies -846.326332 Eh
Sum of electronic and thermal Energies -846.304769 Eh
Sum of electronic and thermal Enthalpies -846.303825 Eh
Sum of electronic and thermal Free Energies -846.382354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7934 -2.5073 1.5782 3.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5906 -91.1859 -105.0230 1.5564 -3.8211 2.7935

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