GENERAL INFO

Title: 000241457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2NO
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: -1551.06854130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0421 -2.2090 0.6284 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7062 -118.6567 -108.2801 -8.4571 2.2006 -0.7462

JOB |

Energies

Energy Value Units
SCF Done: -1551.06855699 Eh
Zero-point correction 0.206815 Eh
Thermal correction to Energy 0.222467 Eh
Thermal correction to Enthalpy 0.223411 Eh
Thermal correction to Gibbs Free Energy 0.161364 Eh
Sum of electronic and zero-point Energies -1550.861742 Eh
Sum of electronic and thermal Energies -1550.846090 Eh
Sum of electronic and thermal Enthalpies -1550.845146 Eh
Sum of electronic and thermal Free Energies -1550.907193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1522 -2.2566 0.4009 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0397 -116.4716 -110.9420 7.1795 -1.4053 4.7951

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