GENERAL INFO

Title: 000230291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl3N2O
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: -1832.61570749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6091 -0.7664 0.0128 4.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9520 -99.8943 -96.3098 -7.4212 -0.0284 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -1832.61566439 Eh
Zero-point correction 0.090506 Eh
Thermal correction to Energy 0.102044 Eh
Thermal correction to Enthalpy 0.102988 Eh
Thermal correction to Gibbs Free Energy 0.052076 Eh
Sum of electronic and zero-point Energies -1832.525158 Eh
Sum of electronic and thermal Energies -1832.513621 Eh
Sum of electronic and thermal Enthalpies -1832.512677 Eh
Sum of electronic and thermal Free Energies -1832.563589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5839 -0.9053 0.0125 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1258 -91.4044 -96.3090 -15.4155 0.0210 -0.0666

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