GENERAL INFO

Title: 000051453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 1 F 1 N 2 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: -1705.62386043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3436 -0.0247 -0.1397 1.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6858 -189.9008 -172.1044 34.1231 -5.0825 -4.7871

JOB |

Energies

Energy Value Units
SCF Done: -1705.62385916 Eh
Zero-point correction 0.369152 Eh
Thermal correction to Energy 0.394081 Eh
Thermal correction to Enthalpy 0.395025 Eh
Thermal correction to Gibbs Free Energy 0.309434 Eh
Sum of electronic and zero-point Energies -1705.254707 Eh
Sum of electronic and thermal Energies -1705.229779 Eh
Sum of electronic and thermal Enthalpies -1705.228834 Eh
Sum of electronic and thermal Free Energies -1705.314425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3447 0.0613 -0.1169 1.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3263 -191.7509 -172.3989 34.9042 5.3920 4.2900

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