GENERAL INFO

Title: 000028388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1654.89349451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 -3.1693 -1.7511 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4124 -136.7964 -145.1681 -28.0131 -0.7397 -0.7050

JOB |

Energies

Energy Value Units
SCF Done: -1654.89354535 Eh
Zero-point correction 0.240144 Eh
Thermal correction to Energy 0.261610 Eh
Thermal correction to Enthalpy 0.262554 Eh
Thermal correction to Gibbs Free Energy 0.185551 Eh
Sum of electronic and zero-point Energies -1654.653402 Eh
Sum of electronic and thermal Energies -1654.631935 Eh
Sum of electronic and thermal Enthalpies -1654.630991 Eh
Sum of electronic and thermal Free Energies -1654.707994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 3.3116 -1.5361 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6828 -131.5314 -144.8647 -25.7616 -1.0812 1.3840

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