GENERAL INFO

Title: 000295429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189860
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: -1896.29898581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1332 -2.5437 0.0026 4.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0102 -106.2147 -111.9265 -2.1462 0.0011 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1896.29894910 Eh
Zero-point correction 0.177871 Eh
Thermal correction to Energy 0.193038 Eh
Thermal correction to Enthalpy 0.193982 Eh
Thermal correction to Gibbs Free Energy 0.134307 Eh
Sum of electronic and zero-point Energies -1896.121078 Eh
Sum of electronic and thermal Energies -1896.105911 Eh
Sum of electronic and thermal Enthalpies -1896.104967 Eh
Sum of electronic and thermal Free Energies -1896.164643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0368 -2.6942 0.0004 4.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5581 -107.0540 -111.9262 -0.5051 -0.0010 0.0014

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