GENERAL INFO

Title: 000162007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 1 O 1
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: -1554.67532277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9740 0.8379 0.8324 6.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7598 -102.7646 -127.6345 -0.3811 -3.8758 -2.7047

JOB |

Energies

Energy Value Units
SCF Done: -1554.67530117 Eh
Zero-point correction 0.272495 Eh
Thermal correction to Energy 0.290332 Eh
Thermal correction to Enthalpy 0.291276 Eh
Thermal correction to Gibbs Free Energy 0.225434 Eh
Sum of electronic and zero-point Energies -1554.402806 Eh
Sum of electronic and thermal Energies -1554.384969 Eh
Sum of electronic and thermal Enthalpies -1554.384025 Eh
Sum of electronic and thermal Free Energies -1554.449867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1446 -0.0638 -3.2580 6.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4101 -106.9445 -122.3630 8.6399 1.5444 -5.8982

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