GENERAL INFO

Title: 000128602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 1 N 5 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: -1848.42165357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8243 -4.3151 -2.6305 6.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4232 -215.1897 -170.6953 -27.3560 -1.5184 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -1848.42157755 Eh
Zero-point correction 0.436693 Eh
Thermal correction to Energy 0.465582 Eh
Thermal correction to Enthalpy 0.466526 Eh
Thermal correction to Gibbs Free Energy 0.369071 Eh
Sum of electronic and zero-point Energies -1847.984884 Eh
Sum of electronic and thermal Energies -1847.955996 Eh
Sum of electronic and thermal Enthalpies -1847.955052 Eh
Sum of electronic and thermal Free Energies -1848.052507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7286 4.6699 -3.3014 6.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3637 -201.8847 -173.1643 27.2801 -6.4511 8.0701

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