GENERAL INFO

Title: 000169402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 6
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: -858.206834799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5946 -6.0326 0.7926 6.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7393 -94.3180 -92.4799 -0.6473 -11.3080 3.9208

JOB |

Energies

Energy Value Units
SCF Done: -858.206952651 Eh
Zero-point correction 0.268272 Eh
Thermal correction to Energy 0.285606 Eh
Thermal correction to Enthalpy 0.286550 Eh
Thermal correction to Gibbs Free Energy 0.223139 Eh
Sum of electronic and zero-point Energies -857.938681 Eh
Sum of electronic and thermal Energies -857.921347 Eh
Sum of electronic and thermal Enthalpies -857.920403 Eh
Sum of electronic and thermal Free Energies -857.983814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5128 6.2616 0.2963 6.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4836 -94.5845 -92.5571 -2.1904 12.3926 -1.5832

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