GENERAL INFO

Title: 000210197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 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: -1914.42080469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1740 -1.3292 0.5109 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7331 -157.5749 -171.8661 2.7435 8.1853 7.7671

JOB |

Energies

Energy Value Units
SCF Done: -1914.42076259 Eh
Zero-point correction 0.335905 Eh
Thermal correction to Energy 0.359868 Eh
Thermal correction to Enthalpy 0.360812 Eh
Thermal correction to Gibbs Free Energy 0.280063 Eh
Sum of electronic and zero-point Energies -1914.084857 Eh
Sum of electronic and thermal Energies -1914.060894 Eh
Sum of electronic and thermal Enthalpies -1914.059950 Eh
Sum of electronic and thermal Free Energies -1914.140699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7919 -1.6485 -0.2473 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0531 -162.0545 -168.5116 0.5472 10.6774 -7.7738

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