GENERAL INFO

Title: 000145887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 7
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: -1013.04453956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0572 -1.1407 0.9728 7.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4645 -119.8033 -120.7192 6.8398 -6.4175 -5.3378

JOB |

Energies

Energy Value Units
SCF Done: -1013.04454772 Eh
Zero-point correction 0.349119 Eh
Thermal correction to Energy 0.371175 Eh
Thermal correction to Enthalpy 0.372119 Eh
Thermal correction to Gibbs Free Energy 0.296738 Eh
Sum of electronic and zero-point Energies -1012.695429 Eh
Sum of electronic and thermal Energies -1012.673373 Eh
Sum of electronic and thermal Enthalpies -1012.672429 Eh
Sum of electronic and thermal Free Energies -1012.747809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1300 0.6537 -0.8903 7.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5403 -115.8345 -123.6839 7.3828 -4.9408 -4.5352

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