GENERAL INFO

Title: 000088144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 Cl 1 F 1 N 1 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: -1844.46070317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4579 -4.3964 2.0802 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9189 -197.7545 -183.1083 2.1018 3.1315 2.4704

JOB |

Energies

Energy Value Units
SCF Done: -1844.46068521 Eh
Zero-point correction 0.461104 Eh
Thermal correction to Energy 0.491444 Eh
Thermal correction to Enthalpy 0.492388 Eh
Thermal correction to Gibbs Free Energy 0.394469 Eh
Sum of electronic and zero-point Energies -1843.999581 Eh
Sum of electronic and thermal Energies -1843.969241 Eh
Sum of electronic and thermal Enthalpies -1843.968297 Eh
Sum of electronic and thermal Free Energies -1844.066216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3149 -4.4250 2.3073 6.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2138 -197.2701 -183.1931 3.1345 2.4220 2.8862

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