GENERAL INFO

Title: 000233485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6ClNO3
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: -895.932050613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -2.4298 -0.4804 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2525 -63.8630 -57.9457 5.6471 2.0122 -1.2082

JOB |

Energies

Energy Value Units
SCF Done: -895.932054883 Eh
Zero-point correction 0.105482 Eh
Thermal correction to Energy 0.115282 Eh
Thermal correction to Enthalpy 0.116226 Eh
Thermal correction to Gibbs Free Energy 0.067798 Eh
Sum of electronic and zero-point Energies -895.826573 Eh
Sum of electronic and thermal Energies -895.816773 Eh
Sum of electronic and thermal Enthalpies -895.815829 Eh
Sum of electronic and thermal Free Energies -895.864257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0545 -2.4762 0.0030 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6772 -64.4865 -57.5931 -6.5983 -0.0167 -0.0307

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