GENERAL INFO

Title: 000198753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 F 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: -1724.04294525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4038 -4.6735 -1.1702 8.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0286 -175.6909 -165.0749 -12.3393 -8.6720 3.7600

JOB |

Energies

Energy Value Units
SCF Done: -1724.04285977 Eh
Zero-point correction 0.399699 Eh
Thermal correction to Energy 0.426316 Eh
Thermal correction to Enthalpy 0.427260 Eh
Thermal correction to Gibbs Free Energy 0.342721 Eh
Sum of electronic and zero-point Energies -1723.643161 Eh
Sum of electronic and thermal Energies -1723.616544 Eh
Sum of electronic and thermal Enthalpies -1723.615600 Eh
Sum of electronic and thermal Free Energies -1723.700139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2771 4.9807 0.1408 8.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9337 -174.9708 -168.2497 -15.7825 3.3488 -6.9025

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