GENERAL INFO

Title: 000033991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 2 N 1 O 3
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: -2047.45643822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4506 2.2653 -2.9955 11.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5644 -184.7242 -173.5595 -17.2978 -13.7421 0.4486

JOB |

Energies

Energy Value Units
SCF Done: -2047.45644380 Eh
Zero-point correction 0.333808 Eh
Thermal correction to Energy 0.359068 Eh
Thermal correction to Enthalpy 0.360012 Eh
Thermal correction to Gibbs Free Energy 0.273281 Eh
Sum of electronic and zero-point Energies -2047.122635 Eh
Sum of electronic and thermal Energies -2047.097376 Eh
Sum of electronic and thermal Enthalpies -2047.096432 Eh
Sum of electronic and thermal Free Energies -2047.183163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3816 -2.5206 3.0335 11.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3181 -182.0926 -173.5845 17.4767 7.0841 4.0732

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