GENERAL INFO

Title: 000188945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 F 1 N 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: -1577.14661245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4960 1.4621 -0.2209 7.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6259 -168.6111 -167.7921 -13.3150 -1.6027 -6.1010

JOB |

Energies

Energy Value Units
SCF Done: -1577.14659958 Eh
Zero-point correction 0.444567 Eh
Thermal correction to Energy 0.471051 Eh
Thermal correction to Enthalpy 0.471995 Eh
Thermal correction to Gibbs Free Energy 0.387030 Eh
Sum of electronic and zero-point Energies -1576.702033 Eh
Sum of electronic and thermal Energies -1576.675549 Eh
Sum of electronic and thermal Enthalpies -1576.674604 Eh
Sum of electronic and thermal Free Energies -1576.759570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9624 -4.7525 0.4760 7.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0904 -158.0965 -168.5334 -5.3007 4.8740 3.1956

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