GENERAL INFO

Title: 000041247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 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: -1472.24715229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8088 -2.5907 1.2242 3.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3292 -141.1247 -140.2594 3.7015 4.7740 8.1381

JOB |

Energies

Energy Value Units
SCF Done: -1472.24705279 Eh
Zero-point correction 0.359219 Eh
Thermal correction to Energy 0.380936 Eh
Thermal correction to Enthalpy 0.381881 Eh
Thermal correction to Gibbs Free Energy 0.305948 Eh
Sum of electronic and zero-point Energies -1471.887834 Eh
Sum of electronic and thermal Energies -1471.866116 Eh
Sum of electronic and thermal Enthalpies -1471.865172 Eh
Sum of electronic and thermal Free Energies -1471.941105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8841 2.0068 1.9758 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7512 -135.6127 -145.2039 2.2916 -3.3507 -6.8840

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