GENERAL INFO

Title: 000255629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2NO
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: -1666.48704046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3889 1.7187 0.0378 2.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7405 -127.7102 -133.6110 3.0849 -0.3643 0.3827

JOB |

Energies

Energy Value Units
SCF Done: -1666.48705546 Eh
Zero-point correction 0.247370 Eh
Thermal correction to Energy 0.265265 Eh
Thermal correction to Enthalpy 0.266209 Eh
Thermal correction to Gibbs Free Energy 0.199841 Eh
Sum of electronic and zero-point Energies -1666.239686 Eh
Sum of electronic and thermal Energies -1666.221791 Eh
Sum of electronic and thermal Enthalpies -1666.220846 Eh
Sum of electronic and thermal Free Energies -1666.287214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4783 1.5874 -0.0482 2.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9506 -128.2970 -133.6436 3.0225 -0.4973 0.0956

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