GENERAL INFO

Title: 000180182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 N 2 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: -1642.14318837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3442 0.8460 3.4617 3.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3811 -162.7627 -166.2101 -5.9011 -10.1305 0.2977

JOB |

Energies

Energy Value Units
SCF Done: -1642.14315021 Eh
Zero-point correction 0.335700 Eh
Thermal correction to Energy 0.360786 Eh
Thermal correction to Enthalpy 0.361730 Eh
Thermal correction to Gibbs Free Energy 0.273324 Eh
Sum of electronic and zero-point Energies -1641.807451 Eh
Sum of electronic and thermal Energies -1641.782364 Eh
Sum of electronic and thermal Enthalpies -1641.781420 Eh
Sum of electronic and thermal Free Energies -1641.869826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3030 1.7047 -3.1335 3.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6363 -164.8814 -165.1366 9.0065 -6.0866 0.7776

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