GENERAL INFO

Title: 000030616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 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: -1495.84941627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 1.7696 0.0000 2.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0401 -53.9105 -56.3380 2.6254 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1495.84941286 Eh
Zero-point correction 0.051108 Eh
Thermal correction to Energy 0.058376 Eh
Thermal correction to Enthalpy 0.059320 Eh
Thermal correction to Gibbs Free Energy 0.018300 Eh
Sum of electronic and zero-point Energies -1495.798304 Eh
Sum of electronic and thermal Energies -1495.791037 Eh
Sum of electronic and thermal Enthalpies -1495.790093 Eh
Sum of electronic and thermal Free Energies -1495.831113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4199 2.0468 0.0000 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4325 -51.5468 -56.3380 -1.5443 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License