GENERAL INFO

Title: 000295443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl3N2O3
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: -2330.15676032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2953 1.6945 -2.0286 2.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3140 -161.2735 -169.8789 -7.3239 -11.3372 -8.4129

JOB |

Energies

Energy Value Units
SCF Done: -2330.15675260 Eh
Zero-point correction 0.237263 Eh
Thermal correction to Energy 0.259894 Eh
Thermal correction to Enthalpy 0.260838 Eh
Thermal correction to Gibbs Free Energy 0.177888 Eh
Sum of electronic and zero-point Energies -2329.919490 Eh
Sum of electronic and thermal Energies -2329.896859 Eh
Sum of electronic and thermal Enthalpies -2329.895914 Eh
Sum of electronic and thermal Free Energies -2329.978865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1065 -1.3609 -2.3645 2.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3766 -163.3868 -171.7779 -6.7804 7.1424 12.0407

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