GENERAL INFO

Title: 000078978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Cl 1 F 15 O 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: -2335.85066107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 0.0763 0.5182 0.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1447 -150.9873 -149.4391 1.1561 1.0648 -1.5297

JOB |

Energies

Energy Value Units
SCF Done: -2335.85066003 Eh
Zero-point correction 0.087278 Eh
Thermal correction to Energy 0.112212 Eh
Thermal correction to Enthalpy 0.113156 Eh
Thermal correction to Gibbs Free Energy 0.031196 Eh
Sum of electronic and zero-point Energies -2335.763382 Eh
Sum of electronic and thermal Energies -2335.738448 Eh
Sum of electronic and thermal Enthalpies -2335.737504 Eh
Sum of electronic and thermal Free Energies -2335.819464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -0.4719 -0.2025 0.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2486 -148.9009 -151.5878 0.5130 1.3804 -1.0384

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