GENERAL INFO

Title: 000237398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2NO
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: -1555.83617463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8557 -2.0245 0.4196 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6095 -115.7560 -113.8026 10.3270 -1.5869 -0.1622

JOB |

Energies

Energy Value Units
SCF Done: -1555.83614321 Eh
Zero-point correction 0.294407 Eh
Thermal correction to Energy 0.313854 Eh
Thermal correction to Enthalpy 0.314798 Eh
Thermal correction to Gibbs Free Energy 0.242263 Eh
Sum of electronic and zero-point Energies -1555.541736 Eh
Sum of electronic and thermal Energies -1555.522289 Eh
Sum of electronic and thermal Enthalpies -1555.521345 Eh
Sum of electronic and thermal Free Energies -1555.593880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9290 -1.7258 1.0090 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5010 -113.7645 -114.4658 -7.1410 4.8021 0.3902

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