GENERAL INFO

Title: 000036950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 F 5 O 2
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: -1458.69557880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 -1.2626 -1.2541 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8376 -110.9195 -107.8718 -0.0130 -11.4502 -2.7128

JOB |

Energies

Energy Value Units
SCF Done: -1458.69558040 Eh
Zero-point correction 0.202361 Eh
Thermal correction to Energy 0.221682 Eh
Thermal correction to Enthalpy 0.222627 Eh
Thermal correction to Gibbs Free Energy 0.153578 Eh
Sum of electronic and zero-point Energies -1458.493219 Eh
Sum of electronic and thermal Energies -1458.473898 Eh
Sum of electronic and thermal Enthalpies -1458.472954 Eh
Sum of electronic and thermal Free Energies -1458.542002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2178 1.7793 -0.2152 1.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9476 -112.3236 -105.9004 -7.5617 9.0097 -1.2310

Report data Creative Commons License
This HTML file Creative Commons License