GENERAL INFO

Title: 000135770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Cl 1 F 1 N 3 O 2
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: -1765.49683928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2882 -0.6375 3.1526 3.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3126 -181.8268 -185.0449 -27.8204 7.0603 3.9376

JOB |

Energies

Energy Value Units
SCF Done: -1765.49669403 Eh
Zero-point correction 0.462063 Eh
Thermal correction to Energy 0.489331 Eh
Thermal correction to Enthalpy 0.490275 Eh
Thermal correction to Gibbs Free Energy 0.402393 Eh
Sum of electronic and zero-point Energies -1765.034631 Eh
Sum of electronic and thermal Energies -1765.007363 Eh
Sum of electronic and thermal Enthalpies -1765.006419 Eh
Sum of electronic and thermal Free Energies -1765.094301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1760 0.2025 -3.2873 3.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7247 -182.2665 -185.1317 26.9160 -9.4477 2.8536

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