GENERAL INFO

Title: 000003198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 3 N 2 O 1
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: -2258.37771029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0414 -4.1023 0.9204 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9987 -183.1106 -162.1805 2.1939 0.7077 4.6859

JOB |

Energies

Energy Value Units
SCF Done: -2258.37757102 Eh
Zero-point correction 0.286823 Eh
Thermal correction to Energy 0.309028 Eh
Thermal correction to Enthalpy 0.309972 Eh
Thermal correction to Gibbs Free Energy 0.228736 Eh
Sum of electronic and zero-point Energies -2258.090748 Eh
Sum of electronic and thermal Energies -2258.068543 Eh
Sum of electronic and thermal Enthalpies -2258.067599 Eh
Sum of electronic and thermal Free Energies -2258.148835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2021 -4.1119 -0.2849 4.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1052 -185.0123 -161.1086 -3.5524 0.3092 -0.8572

Report data Creative Commons License
This HTML file Creative Commons License