GENERAL INFO

Title: 000177961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 1 F 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.46697978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6046 -1.0087 2.1492 8.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1505 -124.5407 -146.2365 2.5446 5.8572 -0.1090

JOB |

Energies

Energy Value Units
SCF Done: -1500.46697230 Eh
Zero-point correction 0.357343 Eh
Thermal correction to Energy 0.380026 Eh
Thermal correction to Enthalpy 0.380970 Eh
Thermal correction to Gibbs Free Energy 0.300077 Eh
Sum of electronic and zero-point Energies -1500.109630 Eh
Sum of electronic and thermal Energies -1500.086947 Eh
Sum of electronic and thermal Enthalpies -1500.086003 Eh
Sum of electronic and thermal Free Energies -1500.166896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7864 1.5776 2.2430 7.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0967 -125.2297 -145.0406 1.5434 -6.7554 -3.9506

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