GENERAL INFO

Title: 000275504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO
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: -1667.65637949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2144 -1.3656 1.1497 2.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1973 -134.5261 -129.8307 0.7257 -9.5785 -1.7086

JOB |

Energies

Energy Value Units
SCF Done: -1667.65633712 Eh
Zero-point correction 0.267973 Eh
Thermal correction to Energy 0.286377 Eh
Thermal correction to Enthalpy 0.287322 Eh
Thermal correction to Gibbs Free Energy 0.219652 Eh
Sum of electronic and zero-point Energies -1667.388364 Eh
Sum of electronic and thermal Energies -1667.369960 Eh
Sum of electronic and thermal Enthalpies -1667.369016 Eh
Sum of electronic and thermal Free Energies -1667.436686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0410 1.5941 -1.1767 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1695 -128.7108 -135.5321 9.8042 0.9183 -0.4266

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