GENERAL INFO

Title: 000188498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 1 F 3 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: -1560.30718556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8573 -0.0941 -0.1061 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7381 -130.2793 -127.8628 4.5795 2.0627 -3.2082

JOB |

Energies

Energy Value Units
SCF Done: -1560.30718019 Eh
Zero-point correction 0.194893 Eh
Thermal correction to Energy 0.212521 Eh
Thermal correction to Enthalpy 0.213465 Eh
Thermal correction to Gibbs Free Energy 0.147018 Eh
Sum of electronic and zero-point Energies -1560.112287 Eh
Sum of electronic and thermal Energies -1560.094659 Eh
Sum of electronic and thermal Enthalpies -1560.093715 Eh
Sum of electronic and thermal Free Energies -1560.160162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8608 0.0425 0.0808 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0166 -130.9540 -126.9308 -2.9097 -1.1900 -2.6370

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