GENERAL INFO

Title: 000183588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 F 3 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: -1616.76540502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6559 -3.1963 0.9531 6.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7357 -151.7057 -137.7004 9.0768 2.2817 7.0224

JOB |

Energies

Energy Value Units
SCF Done: -1616.76540179 Eh
Zero-point correction 0.233590 Eh
Thermal correction to Energy 0.254091 Eh
Thermal correction to Enthalpy 0.255035 Eh
Thermal correction to Gibbs Free Energy 0.181518 Eh
Sum of electronic and zero-point Energies -1616.531811 Eh
Sum of electronic and thermal Energies -1616.511311 Eh
Sum of electronic and thermal Enthalpies -1616.510367 Eh
Sum of electronic and thermal Free Energies -1616.583883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3381 -3.6369 -1.1819 6.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9541 -154.3863 -135.6371 2.7637 4.5363 -2.9686

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