GENERAL INFO

Title: 000228373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl2NO2
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: -1667.84927828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 2.4469 0.4972 2.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4340 -126.9594 -125.9090 -0.5227 -2.9271 1.1532

JOB |

Energies

Energy Value Units
SCF Done: -1667.84924933 Eh
Zero-point correction 0.285040 Eh
Thermal correction to Energy 0.303628 Eh
Thermal correction to Enthalpy 0.304572 Eh
Thermal correction to Gibbs Free Energy 0.233901 Eh
Sum of electronic and zero-point Energies -1667.564209 Eh
Sum of electronic and thermal Energies -1667.545622 Eh
Sum of electronic and thermal Enthalpies -1667.544678 Eh
Sum of electronic and thermal Free Energies -1667.615349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4922 -2.4576 -0.4665 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5319 -125.4245 -126.8833 -0.5621 2.5776 -1.4635

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