GENERAL INFO

Title: 000180184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Cl 1 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: -1720.64807576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7219 -4.0716 -1.3804 4.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2360 -194.6476 -178.6024 29.1652 0.6603 4.3207

JOB |

Energies

Energy Value Units
SCF Done: -1720.64806774 Eh
Zero-point correction 0.391036 Eh
Thermal correction to Energy 0.418963 Eh
Thermal correction to Enthalpy 0.419907 Eh
Thermal correction to Gibbs Free Energy 0.327606 Eh
Sum of electronic and zero-point Energies -1720.257031 Eh
Sum of electronic and thermal Energies -1720.229105 Eh
Sum of electronic and thermal Enthalpies -1720.228161 Eh
Sum of electronic and thermal Free Energies -1720.320462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 4.0534 1.3672 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8865 -195.4289 -178.6745 -30.0283 -0.5735 4.0703

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