GENERAL INFO

Title: 000181750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1723.44829624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 0.7260 0.0000 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8053 -80.3145 -79.0481 -7.7676 -0.0027 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1723.44829752 Eh
Zero-point correction 0.091922 Eh
Thermal correction to Energy 0.103329 Eh
Thermal correction to Enthalpy 0.104274 Eh
Thermal correction to Gibbs Free Energy 0.051568 Eh
Sum of electronic and zero-point Energies -1723.356376 Eh
Sum of electronic and thermal Energies -1723.344968 Eh
Sum of electronic and thermal Enthalpies -1723.344024 Eh
Sum of electronic and thermal Free Energies -1723.396730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0083 -0.7054 -0.0001 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8178 -80.6032 -79.0481 -8.0112 0.0008 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License