GENERAL INFO

Title: 000247366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl3NO
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: -1896.29301369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3376 -2.5949 0.7881 4.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2815 -106.2861 -111.6421 -1.3933 1.1072 -0.8876

JOB |

Energies

Energy Value Units
SCF Done: -1896.29299072 Eh
Zero-point correction 0.179413 Eh
Thermal correction to Energy 0.194863 Eh
Thermal correction to Enthalpy 0.195808 Eh
Thermal correction to Gibbs Free Energy 0.133501 Eh
Sum of electronic and zero-point Energies -1896.113578 Eh
Sum of electronic and thermal Energies -1896.098127 Eh
Sum of electronic and thermal Enthalpies -1896.097183 Eh
Sum of electronic and thermal Free Energies -1896.159490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1977 2.8251 -0.5371 4.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6607 -107.2693 -111.5983 0.0038 -0.6336 -0.6277

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