GENERAL INFO

Title: 000247069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2NO
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: -1668.81423658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1375 -0.1097 0.6370 0.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4722 -139.2433 -129.8548 3.8621 -4.8927 -3.7349

JOB |

Energies

Energy Value Units
SCF Done: -1668.81423440 Eh
Zero-point correction 0.292291 Eh
Thermal correction to Energy 0.311606 Eh
Thermal correction to Enthalpy 0.312550 Eh
Thermal correction to Gibbs Free Energy 0.239993 Eh
Sum of electronic and zero-point Energies -1668.521943 Eh
Sum of electronic and thermal Energies -1668.502629 Eh
Sum of electronic and thermal Enthalpies -1668.501684 Eh
Sum of electronic and thermal Free Energies -1668.574242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1085 0.0749 0.6475 0.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5245 -139.9374 -129.0951 3.4674 5.0203 3.0445

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