GENERAL INFO

Title: 000282420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl3NO
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: -1897.40233276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3546 0.5807 1.9588 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3074 -104.4209 -110.5093 0.9712 6.0175 -1.0900

JOB |

Energies

Energy Value Units
SCF Done: -1897.40234320 Eh
Zero-point correction 0.198032 Eh
Thermal correction to Energy 0.214766 Eh
Thermal correction to Enthalpy 0.215710 Eh
Thermal correction to Gibbs Free Energy 0.153796 Eh
Sum of electronic and zero-point Energies -1897.204311 Eh
Sum of electronic and thermal Energies -1897.187577 Eh
Sum of electronic and thermal Enthalpies -1897.186633 Eh
Sum of electronic and thermal Free Energies -1897.248547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 -0.5711 -1.8635 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5008 -104.3274 -109.0843 -0.6709 -4.9072 -0.7222

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