GENERAL INFO

Title: 000147039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 F 1 N 3 O 4
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: -1877.70961490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8334 -1.1499 -2.0366 6.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4797 -177.4729 -193.6356 -27.2886 -26.0553 -7.7522

JOB |

Energies

Energy Value Units
SCF Done: -1877.70951151 Eh
Zero-point correction 0.461334 Eh
Thermal correction to Energy 0.492547 Eh
Thermal correction to Enthalpy 0.493491 Eh
Thermal correction to Gibbs Free Energy 0.393456 Eh
Sum of electronic and zero-point Energies -1877.248178 Eh
Sum of electronic and thermal Energies -1877.216964 Eh
Sum of electronic and thermal Enthalpies -1877.216020 Eh
Sum of electronic and thermal Free Energies -1877.316056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8291 1.3871 1.8991 6.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1210 -180.1876 -191.4936 29.2614 21.8633 -9.8130

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