GENERAL INFO

Title: 000180999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 F 5 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: -1915.54394302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 -2.1365 -1.0485 2.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9646 -165.0339 -181.1613 0.2470 12.8161 -5.2363

JOB |

Energies

Energy Value Units
SCF Done: -1915.54395299 Eh
Zero-point correction 0.288894 Eh
Thermal correction to Energy 0.315684 Eh
Thermal correction to Enthalpy 0.316629 Eh
Thermal correction to Gibbs Free Energy 0.227529 Eh
Sum of electronic and zero-point Energies -1915.255059 Eh
Sum of electronic and thermal Energies -1915.228269 Eh
Sum of electronic and thermal Enthalpies -1915.227324 Eh
Sum of electronic and thermal Free Energies -1915.316424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8811 1.4561 -1.6641 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0047 -173.8762 -163.5904 -19.8338 0.3502 -3.9286

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