GENERAL INFO

Title: 000172288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1685.75413828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0124 4.1813 -5.7442 9.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8397 -187.7020 -173.6303 -29.0171 5.4476 -2.2327

JOB |

Energies

Energy Value Units
SCF Done: -1685.75416988 Eh
Zero-point correction 0.375145 Eh
Thermal correction to Energy 0.403354 Eh
Thermal correction to Enthalpy 0.404298 Eh
Thermal correction to Gibbs Free Energy 0.314196 Eh
Sum of electronic and zero-point Energies -1685.379025 Eh
Sum of electronic and thermal Energies -1685.350816 Eh
Sum of electronic and thermal Enthalpies -1685.349872 Eh
Sum of electronic and thermal Free Energies -1685.439974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7613 2.5036 5.7560 9.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9041 -147.8506 -173.8271 -1.0221 -0.4983 -1.2681

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