GENERAL INFO

Title: 000099734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 3 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: -1801.88074838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0022 0.2765 -0.6341 3.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3496 -86.1987 -92.9476 -0.0605 0.6192 -5.3160

JOB |

Energies

Energy Value Units
SCF Done: -1801.88075543 Eh
Zero-point correction 0.144628 Eh
Thermal correction to Energy 0.159395 Eh
Thermal correction to Enthalpy 0.160339 Eh
Thermal correction to Gibbs Free Energy 0.102293 Eh
Sum of electronic and zero-point Energies -1801.736127 Eh
Sum of electronic and thermal Energies -1801.721360 Eh
Sum of electronic and thermal Enthalpies -1801.720416 Eh
Sum of electronic and thermal Free Energies -1801.778462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0124 0.3471 0.5444 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5313 -86.5216 -92.5369 0.0471 0.1663 5.4473

Report data Creative Commons License
This HTML file Creative Commons License