GENERAL INFO

Title: 000244235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.40363219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2188 3.5131 2.5662 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8993 -130.7775 -114.1498 -6.8490 4.0431 -3.7776

JOB |

Energies

Energy Value Units
SCF Done: -1628.40360468 Eh
Zero-point correction 0.241796 Eh
Thermal correction to Energy 0.259129 Eh
Thermal correction to Enthalpy 0.260073 Eh
Thermal correction to Gibbs Free Energy 0.192752 Eh
Sum of electronic and zero-point Energies -1628.161809 Eh
Sum of electronic and thermal Energies -1628.144476 Eh
Sum of electronic and thermal Enthalpies -1628.143531 Eh
Sum of electronic and thermal Free Energies -1628.210852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5557 2.9363 2.9488 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1782 -125.5039 -114.3766 -5.7553 2.9979 -4.7546

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