GENERAL INFO

Title: 000298098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Cl3N2O3
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: -2368.24980982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3138 -1.2893 -1.1538 1.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3796 -166.9981 -167.4678 -1.6069 4.4090 3.2403

JOB |

Energies

Energy Value Units
SCF Done: -2368.24973420 Eh
Zero-point correction 0.242621 Eh
Thermal correction to Energy 0.265428 Eh
Thermal correction to Enthalpy 0.266372 Eh
Thermal correction to Gibbs Free Energy 0.188556 Eh
Sum of electronic and zero-point Energies -2368.007113 Eh
Sum of electronic and thermal Energies -2367.984306 Eh
Sum of electronic and thermal Enthalpies -2367.983362 Eh
Sum of electronic and thermal Free Energies -2368.061178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 1.1802 1.2644 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5884 -167.4601 -166.4536 2.0694 -4.1204 3.2667

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