GENERAL INFO

Title: 000077294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 3 O 3
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: -1837.85678393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1858 2.2189 0.8531 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9977 -90.9455 -96.0496 -0.1276 2.0681 -0.5704

JOB |

Energies

Energy Value Units
SCF Done: -1837.85683960 Eh
Zero-point correction 0.123314 Eh
Thermal correction to Energy 0.137576 Eh
Thermal correction to Enthalpy 0.138520 Eh
Thermal correction to Gibbs Free Energy 0.078455 Eh
Sum of electronic and zero-point Energies -1837.733526 Eh
Sum of electronic and thermal Energies -1837.719264 Eh
Sum of electronic and thermal Enthalpies -1837.718320 Eh
Sum of electronic and thermal Free Energies -1837.778385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1498 -0.8395 2.2587 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2207 -95.3752 -91.4987 -3.9933 1.1023 1.3970

Report data Creative Commons License
This HTML file Creative Commons License