GENERAL INFO

Title: 000295124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185739
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: -1667.64207197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7132 -4.1596 -1.3032 5.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9379 -139.6765 -121.3755 -0.1496 -2.6593 2.6016

JOB |

Energies

Energy Value Units
SCF Done: -1667.64207440 Eh
Zero-point correction 0.267071 Eh
Thermal correction to Energy 0.286580 Eh
Thermal correction to Enthalpy 0.287525 Eh
Thermal correction to Gibbs Free Energy 0.217216 Eh
Sum of electronic and zero-point Energies -1667.375003 Eh
Sum of electronic and thermal Energies -1667.355494 Eh
Sum of electronic and thermal Enthalpies -1667.354550 Eh
Sum of electronic and thermal Free Energies -1667.424859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0511 4.1123 0.3723 5.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8521 -135.1554 -125.4379 -3.2683 3.8049 -7.4212

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