GENERAL INFO

Title: 000097827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 O 2
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: -1628.60477890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 0.3185 0.9688 1.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8391 -112.4164 -131.3359 -0.2402 -1.1599 -10.5683

JOB |

Energies

Energy Value Units
SCF Done: -1628.60484716 Eh
Zero-point correction 0.255409 Eh
Thermal correction to Energy 0.273967 Eh
Thermal correction to Enthalpy 0.274911 Eh
Thermal correction to Gibbs Free Energy 0.205208 Eh
Sum of electronic and zero-point Energies -1628.349438 Eh
Sum of electronic and thermal Energies -1628.330880 Eh
Sum of electronic and thermal Enthalpies -1628.329936 Eh
Sum of electronic and thermal Free Energies -1628.399639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1511 0.8921 0.4725 1.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5997 -131.2916 -111.6887 -2.4444 -2.4156 -9.5080

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