GENERAL INFO

Title: 000295123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185747
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: -1628.40894035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6423 -1.5352 -2.0057 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1516 -125.0170 -125.2175 -3.9899 -5.0100 4.7725

JOB |

Energies

Energy Value Units
SCF Done: -1628.40884501 Eh
Zero-point correction 0.240142 Eh
Thermal correction to Energy 0.257042 Eh
Thermal correction to Enthalpy 0.257986 Eh
Thermal correction to Gibbs Free Energy 0.194911 Eh
Sum of electronic and zero-point Energies -1628.168703 Eh
Sum of electronic and thermal Energies -1628.151803 Eh
Sum of electronic and thermal Enthalpies -1628.150859 Eh
Sum of electronic and thermal Free Energies -1628.213934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6090 -2.5277 0.1817 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8804 -121.6976 -129.7514 7.2434 -0.0940 0.1044

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