GENERAL INFO

Title: 000148667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 5 N 1 O 2
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: -2968.67189780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 -3.0280 0.6249 3.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8753 -170.9747 -149.7635 -14.6622 1.2283 0.8425

JOB |

Energies

Energy Value Units
SCF Done: -2968.67191206 Eh
Zero-point correction 0.221452 Eh
Thermal correction to Energy 0.243220 Eh
Thermal correction to Enthalpy 0.244164 Eh
Thermal correction to Gibbs Free Energy 0.165041 Eh
Sum of electronic and zero-point Energies -2968.450460 Eh
Sum of electronic and thermal Energies -2968.428692 Eh
Sum of electronic and thermal Enthalpies -2968.427748 Eh
Sum of electronic and thermal Free Energies -2968.506871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4140 3.0304 -0.5084 3.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3467 -172.2064 -149.7223 14.6017 -0.5193 -0.0515

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