GENERAL INFO

Title: 000153451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 F 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: -1136.55299185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0699 1.7312 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6462 -106.0980 -110.7731 -0.0078 -0.0034 -7.4509

JOB |

Energies

Energy Value Units
SCF Done: -1136.55298858 Eh
Zero-point correction 0.202045 Eh
Thermal correction to Energy 0.214468 Eh
Thermal correction to Enthalpy 0.215412 Eh
Thermal correction to Gibbs Free Energy 0.162899 Eh
Sum of electronic and zero-point Energies -1136.350943 Eh
Sum of electronic and thermal Energies -1136.338521 Eh
Sum of electronic and thermal Enthalpies -1136.337577 Eh
Sum of electronic and thermal Free Energies -1136.390090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0530 -1.7319 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6463 -105.9717 -110.9109 0.0131 0.0051 -7.7109

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