GENERAL INFO

Title: 000220714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl3O
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: -1838.60612557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8847 1.4700 0.0309 5.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9068 -96.2102 -104.2389 4.6874 0.2248 0.2548

JOB |

Energies

Energy Value Units
SCF Done: -1838.60613565 Eh
Zero-point correction 0.119685 Eh
Thermal correction to Energy 0.131961 Eh
Thermal correction to Enthalpy 0.132906 Eh
Thermal correction to Gibbs Free Energy 0.080277 Eh
Sum of electronic and zero-point Energies -1838.486451 Eh
Sum of electronic and thermal Energies -1838.474174 Eh
Sum of electronic and thermal Enthalpies -1838.473230 Eh
Sum of electronic and thermal Free Energies -1838.525858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8665 -1.5297 -0.0014 5.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7574 -95.4360 -104.2465 -6.5577 0.0004 0.0091

Report data Creative Commons License
This HTML file Creative Commons License