GENERAL INFO

Title: 000060063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1606.28690254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8857 5.7826 -1.3351 7.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7389 -151.5458 -148.1428 -3.2923 -3.6573 -4.8868

JOB |

Energies

Energy Value Units
SCF Done: -1606.28692912 Eh
Zero-point correction 0.317351 Eh
Thermal correction to Energy 0.340586 Eh
Thermal correction to Enthalpy 0.341530 Eh
Thermal correction to Gibbs Free Energy 0.263171 Eh
Sum of electronic and zero-point Energies -1605.969578 Eh
Sum of electronic and thermal Energies -1605.946343 Eh
Sum of electronic and thermal Enthalpies -1605.945399 Eh
Sum of electronic and thermal Free Energies -1606.023758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1315 5.6895 0.6223 7.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8212 -151.5757 -149.1559 3.6150 -5.1982 5.9079

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