GENERAL INFO

Title: 000063655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 2 N 3 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: -2045.80130219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0035 1.0333 3.0321 3.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3465 -162.0276 -182.0957 -12.4151 3.3774 -1.1527

JOB |

Energies

Energy Value Units
SCF Done: -2045.80122111 Eh
Zero-point correction 0.363777 Eh
Thermal correction to Energy 0.388788 Eh
Thermal correction to Enthalpy 0.389732 Eh
Thermal correction to Gibbs Free Energy 0.304748 Eh
Sum of electronic and zero-point Energies -2045.437444 Eh
Sum of electronic and thermal Energies -2045.412434 Eh
Sum of electronic and thermal Enthalpies -2045.411489 Eh
Sum of electronic and thermal Free Energies -2045.496473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0096 -0.5845 3.1475 3.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3494 -157.2437 -181.3174 -4.8372 -0.5584 1.0362

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