GENERAL INFO

Title: 000237018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2NO6
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: -1966.08468553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9749 0.1731 -4.1269 4.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5946 -147.9834 -136.1496 2.7610 -8.7535 4.3092

JOB |

Energies

Energy Value Units
SCF Done: -1966.08467561 Eh
Zero-point correction 0.251583 Eh
Thermal correction to Energy 0.275337 Eh
Thermal correction to Enthalpy 0.276281 Eh
Thermal correction to Gibbs Free Energy 0.192973 Eh
Sum of electronic and zero-point Energies -1965.833093 Eh
Sum of electronic and thermal Energies -1965.809339 Eh
Sum of electronic and thermal Enthalpies -1965.808394 Eh
Sum of electronic and thermal Free Energies -1965.891703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 -3.9169 -1.3987 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0167 -136.3347 -149.9252 -8.9570 -5.4024 -1.2823

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