GENERAL INFO

Title: 000145137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Cl 1 N 2 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: -1528.90287995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3359 3.9667 1.0957 6.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1392 -159.1923 -154.7603 9.2709 2.4859 -1.6727

JOB |

Energies

Energy Value Units
SCF Done: -1528.90286945 Eh
Zero-point correction 0.323833 Eh
Thermal correction to Energy 0.346599 Eh
Thermal correction to Enthalpy 0.347543 Eh
Thermal correction to Gibbs Free Energy 0.268115 Eh
Sum of electronic and zero-point Energies -1528.579036 Eh
Sum of electronic and thermal Energies -1528.556270 Eh
Sum of electronic and thermal Enthalpies -1528.555326 Eh
Sum of electronic and thermal Free Energies -1528.634754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3736 -4.0651 0.0709 6.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2614 -159.9014 -154.2469 11.2079 -0.0246 0.6699

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