GENERAL INFO

Title: 000076671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -857.037533640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 0.0231 2.8577 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1134 -80.2514 -97.7421 -0.0236 -0.0108 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -857.037507542 Eh
Zero-point correction 0.241674 Eh
Thermal correction to Energy 0.260658 Eh
Thermal correction to Enthalpy 0.261602 Eh
Thermal correction to Gibbs Free Energy 0.191247 Eh
Sum of electronic and zero-point Energies -856.795833 Eh
Sum of electronic and thermal Energies -856.776850 Eh
Sum of electronic and thermal Enthalpies -856.775906 Eh
Sum of electronic and thermal Free Energies -856.846260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 0.0133 2.8575 2.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1143 -80.2515 -97.7582 0.0244 -0.0400 0.0019

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