GENERAL INFO

Title: 000050526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1587.55382667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5651 -1.4605 1.6666 2.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5568 -180.5104 -174.3671 11.2873 3.6213 -6.3831

JOB |

Energies

Energy Value Units
SCF Done: -1587.55385721 Eh
Zero-point correction 0.393547 Eh
Thermal correction to Energy 0.419737 Eh
Thermal correction to Enthalpy 0.420681 Eh
Thermal correction to Gibbs Free Energy 0.331998 Eh
Sum of electronic and zero-point Energies -1587.160310 Eh
Sum of electronic and thermal Energies -1587.134120 Eh
Sum of electronic and thermal Enthalpies -1587.133176 Eh
Sum of electronic and thermal Free Energies -1587.221859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1537 -1.0423 -1.6772 2.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0736 -163.2710 -173.9474 -22.1703 6.4258 2.9698

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