GENERAL INFO

Title: 000043387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Cl 1 N 1 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: -1667.75260754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5775 -1.7642 2.1481 2.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9211 -163.9081 -177.5557 10.2379 -21.3745 4.3801

JOB |

Energies

Energy Value Units
SCF Done: -1667.75256538 Eh
Zero-point correction 0.419121 Eh
Thermal correction to Energy 0.446794 Eh
Thermal correction to Enthalpy 0.447738 Eh
Thermal correction to Gibbs Free Energy 0.355170 Eh
Sum of electronic and zero-point Energies -1667.333444 Eh
Sum of electronic and thermal Energies -1667.305772 Eh
Sum of electronic and thermal Enthalpies -1667.304827 Eh
Sum of electronic and thermal Free Energies -1667.397395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6430 2.5523 1.0627 2.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9669 -176.4744 -162.4646 -21.4676 -4.1514 0.4333

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