GENERAL INFO

Title: 000011128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -896.198623552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 -2.6535 3.0757 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9809 -112.0221 -104.7648 6.0171 13.1750 2.3134

JOB |

Energies

Energy Value Units
SCF Done: -896.198660552 Eh
Zero-point correction 0.270087 Eh
Thermal correction to Energy 0.289044 Eh
Thermal correction to Enthalpy 0.289988 Eh
Thermal correction to Gibbs Free Energy 0.223193 Eh
Sum of electronic and zero-point Energies -895.928573 Eh
Sum of electronic and thermal Energies -895.909617 Eh
Sum of electronic and thermal Enthalpies -895.908672 Eh
Sum of electronic and thermal Free Energies -895.975467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5224 3.1422 -2.8558 4.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1714 -113.4587 -102.4101 -0.2377 -15.1225 -0.2222

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