GENERAL INFO

Title: 000215437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6Cl3NO
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: -1627.49436645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0802 2.6421 -0.2185 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4657 -72.5664 -68.9454 3.2390 -2.8066 3.5872

JOB |

Energies

Energy Value Units
SCF Done: -1627.49435217 Eh
Zero-point correction 0.095420 Eh
Thermal correction to Energy 0.104900 Eh
Thermal correction to Enthalpy 0.105844 Eh
Thermal correction to Gibbs Free Energy 0.060059 Eh
Sum of electronic and zero-point Energies -1627.398932 Eh
Sum of electronic and thermal Energies -1627.389453 Eh
Sum of electronic and thermal Enthalpies -1627.388508 Eh
Sum of electronic and thermal Free Energies -1627.434293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1648 2.5069 -0.2119 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3245 -74.3097 -67.0269 -4.2960 -1.3253 -2.5658

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