GENERAL INFO

Title: 000090819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3
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: -540.594761686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3034 -3.3397 0.3845 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3010 -68.3484 -71.6591 -9.2923 2.2970 0.3589

JOB |

Energies

Energy Value Units
SCF Done: -540.594733924 Eh
Zero-point correction 0.253030 Eh
Thermal correction to Energy 0.267808 Eh
Thermal correction to Enthalpy 0.268752 Eh
Thermal correction to Gibbs Free Energy 0.208865 Eh
Sum of electronic and zero-point Energies -540.341704 Eh
Sum of electronic and thermal Energies -540.326926 Eh
Sum of electronic and thermal Enthalpies -540.325982 Eh
Sum of electronic and thermal Free Energies -540.385869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2854 -3.3247 0.5431 3.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4620 -68.7395 -71.2752 9.6329 -0.1237 -0.9390

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