GENERAL INFO

Title: 000164187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1344.26828740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3241 3.7098 -0.0395 6.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5513 -111.6195 -124.6236 8.7392 10.3690 5.3360

JOB |

Energies

Energy Value Units
SCF Done: -1344.26825780 Eh
Zero-point correction 0.254383 Eh
Thermal correction to Energy 0.272012 Eh
Thermal correction to Enthalpy 0.272956 Eh
Thermal correction to Gibbs Free Energy 0.205317 Eh
Sum of electronic and zero-point Energies -1344.013874 Eh
Sum of electronic and thermal Energies -1343.996246 Eh
Sum of electronic and thermal Enthalpies -1343.995302 Eh
Sum of electronic and thermal Free Energies -1344.062941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2597 -3.6230 -1.1516 6.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8695 -108.8230 -127.3909 11.1250 -10.0506 -1.0545

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