GENERAL INFO

Title: 000002929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 3 O 2
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: -1621.13888787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6012 -1.9055 -2.0921 6.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0849 -175.7874 -156.4826 1.3076 -9.8564 -9.9979

JOB |

Energies

Energy Value Units
SCF Done: -1621.13887733 Eh
Zero-point correction 0.329116 Eh
Thermal correction to Energy 0.352253 Eh
Thermal correction to Enthalpy 0.353197 Eh
Thermal correction to Gibbs Free Energy 0.271805 Eh
Sum of electronic and zero-point Energies -1620.809762 Eh
Sum of electronic and thermal Energies -1620.786624 Eh
Sum of electronic and thermal Enthalpies -1620.785680 Eh
Sum of electronic and thermal Free Energies -1620.867073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1813 2.9891 1.8965 6.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0042 -173.1740 -161.4361 -6.1031 14.3403 -7.9135

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