GENERAL INFO

Title: 000060118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 3 N 2 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: -2144.46339584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6485 1.7457 2.9346 6.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8881 -124.8533 -141.3900 -9.9822 -4.2383 4.0454

JOB |

Energies

Energy Value Units
SCF Done: -2144.46336816 Eh
Zero-point correction 0.283713 Eh
Thermal correction to Energy 0.305894 Eh
Thermal correction to Enthalpy 0.306838 Eh
Thermal correction to Gibbs Free Energy 0.225486 Eh
Sum of electronic and zero-point Energies -2144.179655 Eh
Sum of electronic and thermal Energies -2144.157474 Eh
Sum of electronic and thermal Enthalpies -2144.156530 Eh
Sum of electronic and thermal Free Energies -2144.237882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8087 1.4588 -2.7741 6.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1486 -122.4051 -141.9487 6.1973 -1.6758 -4.2979

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