GENERAL INFO

Title: 000032138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1626.85120505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8723 3.0066 -1.0866 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0573 -184.9603 -174.8946 -16.0245 5.7586 8.7340

JOB |

Energies

Energy Value Units
SCF Done: -1626.85098556 Eh
Zero-point correction 0.426323 Eh
Thermal correction to Energy 0.451050 Eh
Thermal correction to Enthalpy 0.451994 Eh
Thermal correction to Gibbs Free Energy 0.367212 Eh
Sum of electronic and zero-point Energies -1626.424663 Eh
Sum of electronic and thermal Energies -1626.399935 Eh
Sum of electronic and thermal Enthalpies -1626.398991 Eh
Sum of electronic and thermal Free Energies -1626.483773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4904 -3.1895 -1.1541 3.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2708 -181.8047 -174.8870 -16.3352 -7.2825 -7.9043

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