GENERAL INFO

Title: 000022694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 5 N 2 O 1
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: -2987.99599515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4336 -1.9686 3.3831 5.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5825 -160.9114 -157.3123 -0.3956 -4.0887 -1.5044

JOB |

Energies

Energy Value Units
SCF Done: -2987.99592376 Eh
Zero-point correction 0.258816 Eh
Thermal correction to Energy 0.283231 Eh
Thermal correction to Enthalpy 0.284175 Eh
Thermal correction to Gibbs Free Energy 0.199507 Eh
Sum of electronic and zero-point Energies -2987.737108 Eh
Sum of electronic and thermal Energies -2987.712693 Eh
Sum of electronic and thermal Enthalpies -2987.711749 Eh
Sum of electronic and thermal Free Energies -2987.796416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8161 1.0771 -3.3756 5.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4389 -160.8377 -157.8144 3.5703 -4.4666 -1.2846

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