GENERAL INFO

Title: 000265472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NO
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: -1857.06092360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0210 -0.7156 0.4935 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5199 -114.6682 -102.6421 -7.1318 0.2052 0.7236

JOB |

Energies

Energy Value Units
SCF Done: -1857.06091056 Eh
Zero-point correction 0.152742 Eh
Thermal correction to Energy 0.166780 Eh
Thermal correction to Enthalpy 0.167724 Eh
Thermal correction to Gibbs Free Energy 0.107965 Eh
Sum of electronic and zero-point Energies -1856.908169 Eh
Sum of electronic and thermal Energies -1856.894131 Eh
Sum of electronic and thermal Enthalpies -1856.893186 Eh
Sum of electronic and thermal Free Energies -1856.952945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0976 0.4486 -0.4904 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3392 -112.8841 -102.8169 9.5774 -1.1060 1.3503

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