GENERAL INFO

Title: 000209620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Cl 1 N 2 O 2
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: -1608.61690561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1062 5.3666 -0.8294 5.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0916 -178.7197 -173.3373 5.4230 -4.2205 -0.0445

JOB |

Energies

Energy Value Units
SCF Done: -1608.61692699 Eh
Zero-point correction 0.405734 Eh
Thermal correction to Energy 0.430888 Eh
Thermal correction to Enthalpy 0.431832 Eh
Thermal correction to Gibbs Free Energy 0.346869 Eh
Sum of electronic and zero-point Energies -1608.211193 Eh
Sum of electronic and thermal Energies -1608.186039 Eh
Sum of electronic and thermal Enthalpies -1608.185095 Eh
Sum of electronic and thermal Free Energies -1608.270058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3688 -5.2561 -0.0527 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2634 -176.6652 -173.6630 -3.8454 1.9586 0.0715

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