GENERAL INFO

Title: 000248652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4Cl3NO
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: -1626.30934774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8979 2.9402 -1.0102 4.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1233 -70.5027 -67.6875 4.5694 -1.1201 1.1577

JOB |

Energies

Energy Value Units
SCF Done: -1626.30934658 Eh
Zero-point correction 0.071766 Eh
Thermal correction to Energy 0.080527 Eh
Thermal correction to Enthalpy 0.081471 Eh
Thermal correction to Gibbs Free Energy 0.036896 Eh
Sum of electronic and zero-point Energies -1626.237580 Eh
Sum of electronic and thermal Energies -1626.228819 Eh
Sum of electronic and thermal Enthalpies -1626.227875 Eh
Sum of electronic and thermal Free Energies -1626.272450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9522 3.0575 -0.0066 4.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3015 -71.7714 -67.2632 5.5639 0.1714 -0.1156

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