GENERAL INFO

Title: 000282190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClNO4
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: -1166.10880064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8582 -3.9287 -2.0048 4.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3979 -96.9067 -82.5543 2.6016 -5.5802 -6.7618

JOB |

Energies

Energy Value Units
SCF Done: -1166.10865461 Eh
Zero-point correction 0.227706 Eh
Thermal correction to Energy 0.244452 Eh
Thermal correction to Enthalpy 0.245397 Eh
Thermal correction to Gibbs Free Energy 0.181845 Eh
Sum of electronic and zero-point Energies -1165.880948 Eh
Sum of electronic and thermal Energies -1165.864202 Eh
Sum of electronic and thermal Enthalpies -1165.863258 Eh
Sum of electronic and thermal Free Energies -1165.926810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1750 3.4180 2.9130 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5586 -90.0305 -88.3730 -5.0054 2.2901 -9.7830

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