GENERAL INFO

Title: 000093795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 2 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: -2026.63791439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 -0.0094 0.6917 2.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4845 -142.4729 -184.2225 -2.5730 9.5412 -4.8969

JOB |

Energies

Energy Value Units
SCF Done: -2026.63794274 Eh
Zero-point correction 0.335930 Eh
Thermal correction to Energy 0.361530 Eh
Thermal correction to Enthalpy 0.362475 Eh
Thermal correction to Gibbs Free Energy 0.278254 Eh
Sum of electronic and zero-point Energies -2026.302013 Eh
Sum of electronic and thermal Energies -2026.276412 Eh
Sum of electronic and thermal Enthalpies -2026.275468 Eh
Sum of electronic and thermal Free Energies -2026.359689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9193 0.1134 0.7474 2.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4431 -143.1849 -184.4894 -3.8317 -9.7197 5.5041

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