GENERAL INFO

Title: 000032517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 3 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: -1662.98740244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7886 -0.5207 -4.5236 6.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4028 -176.4628 -168.6378 -6.9872 1.4541 -4.8543

JOB |

Energies

Energy Value Units
SCF Done: -1662.98736510 Eh
Zero-point correction 0.416887 Eh
Thermal correction to Energy 0.442905 Eh
Thermal correction to Enthalpy 0.443849 Eh
Thermal correction to Gibbs Free Energy 0.358103 Eh
Sum of electronic and zero-point Energies -1662.570479 Eh
Sum of electronic and thermal Energies -1662.544460 Eh
Sum of electronic and thermal Enthalpies -1662.543516 Eh
Sum of electronic and thermal Free Energies -1662.629262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5962 5.0351 4.2373 6.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5277 -181.0522 -167.7981 -4.5179 -3.0644 1.0713

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