GENERAL INFO

Title: 000123498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 3 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: -1103.18158584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2951 -1.4412 0.0025 3.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0186 -70.8845 -77.7536 1.6191 -0.0001 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1103.18159794 Eh
Zero-point correction 0.095872 Eh
Thermal correction to Energy 0.105649 Eh
Thermal correction to Enthalpy 0.106593 Eh
Thermal correction to Gibbs Free Energy 0.060159 Eh
Sum of electronic and zero-point Energies -1103.085725 Eh
Sum of electronic and thermal Energies -1103.075949 Eh
Sum of electronic and thermal Enthalpies -1103.075005 Eh
Sum of electronic and thermal Free Energies -1103.121439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3496 -1.3094 -0.0004 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9596 -70.8198 -77.7534 -1.7959 -0.0012 0.0005

Report data Creative Commons License
This HTML file Creative Commons License