GENERAL INFO

Title: 000251907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3NO
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: -1935.54600636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6152 0.7466 4.0689 4.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4596 -112.9879 -122.1938 -11.2229 1.5421 0.3844

JOB |

Energies

Energy Value Units
SCF Done: -1935.54595574 Eh
Zero-point correction 0.206698 Eh
Thermal correction to Energy 0.224008 Eh
Thermal correction to Enthalpy 0.224952 Eh
Thermal correction to Gibbs Free Energy 0.158577 Eh
Sum of electronic and zero-point Energies -1935.339258 Eh
Sum of electronic and thermal Energies -1935.321948 Eh
Sum of electronic and thermal Enthalpies -1935.321003 Eh
Sum of electronic and thermal Free Energies -1935.387378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7667 0.8606 4.0207 4.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3402 -109.6556 -122.4905 -11.6473 2.9176 -0.2185

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