GENERAL INFO

Title: 000016107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -897.475843021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3864 0.7518 -1.1753 4.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4283 -102.4897 -102.8655 3.7201 11.6704 3.0678

JOB |

Energies

Energy Value Units
SCF Done: -897.475843517 Eh
Zero-point correction 0.293592 Eh
Thermal correction to Energy 0.313529 Eh
Thermal correction to Enthalpy 0.314473 Eh
Thermal correction to Gibbs Free Energy 0.243272 Eh
Sum of electronic and zero-point Energies -897.182252 Eh
Sum of electronic and thermal Energies -897.162315 Eh
Sum of electronic and thermal Enthalpies -897.161371 Eh
Sum of electronic and thermal Free Energies -897.232572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3440 0.7810 1.3052 4.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8816 -102.1886 -103.6847 -3.6586 11.8824 -3.2561

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