GENERAL INFO

Title: 000037139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 1 F 6 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: -1555.24552593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9210 1.8026 -0.6639 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4379 -115.0068 -117.1354 -2.1871 -0.6154 -0.6199

JOB |

Energies

Energy Value Units
SCF Done: -1555.24550476 Eh
Zero-point correction 0.136800 Eh
Thermal correction to Energy 0.154435 Eh
Thermal correction to Enthalpy 0.155379 Eh
Thermal correction to Gibbs Free Energy 0.087680 Eh
Sum of electronic and zero-point Energies -1555.108705 Eh
Sum of electronic and thermal Energies -1555.091070 Eh
Sum of electronic and thermal Enthalpies -1555.090126 Eh
Sum of electronic and thermal Free Energies -1555.157825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7844 -1.4710 -1.6056 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1110 -116.1983 -116.1452 -3.2418 -0.6147 0.9397

Report data Creative Commons License
This HTML file Creative Commons License