GENERAL INFO

Title: 000200400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 F 1 N 2 O 1
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: -1519.66204245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9738 -1.3227 0.2257 1.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5348 -143.5501 -160.3030 -3.4923 2.4604 -1.5647

JOB |

Energies

Energy Value Units
SCF Done: -1519.66203291 Eh
Zero-point correction 0.399949 Eh
Thermal correction to Energy 0.423958 Eh
Thermal correction to Enthalpy 0.424902 Eh
Thermal correction to Gibbs Free Energy 0.341486 Eh
Sum of electronic and zero-point Energies -1519.262084 Eh
Sum of electronic and thermal Energies -1519.238075 Eh
Sum of electronic and thermal Enthalpies -1519.237130 Eh
Sum of electronic and thermal Free Energies -1519.320547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9889 1.3275 0.0841 1.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7902 -143.2792 -160.4565 -1.9993 -2.3346 -0.2297

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