GENERAL INFO

Title: 000158650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 F 1 N 1 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: -1496.97081442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3957 -4.4924 -0.7404 5.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4795 -137.3546 -147.4137 -3.7455 -2.9396 7.1836

JOB |

Energies

Energy Value Units
SCF Done: -1496.97082263 Eh
Zero-point correction 0.305662 Eh
Thermal correction to Energy 0.327547 Eh
Thermal correction to Enthalpy 0.328491 Eh
Thermal correction to Gibbs Free Energy 0.253830 Eh
Sum of electronic and zero-point Energies -1496.665160 Eh
Sum of electronic and thermal Energies -1496.643276 Eh
Sum of electronic and thermal Enthalpies -1496.642332 Eh
Sum of electronic and thermal Free Energies -1496.716993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6692 4.2759 0.7167 5.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8890 -136.7476 -146.8776 2.9960 2.4799 8.1806

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