GENERAL INFO

Title: 000017073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3
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: -1535.11399380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1650 0.2826 1.6379 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2011 -65.6528 -59.4166 6.6859 2.3063 2.3490

JOB |

Energies

Energy Value Units
SCF Done: -1535.11396402 Eh
Zero-point correction 0.079844 Eh
Thermal correction to Energy 0.088116 Eh
Thermal correction to Enthalpy 0.089060 Eh
Thermal correction to Gibbs Free Energy 0.045005 Eh
Sum of electronic and zero-point Energies -1535.034120 Eh
Sum of electronic and thermal Energies -1535.025848 Eh
Sum of electronic and thermal Enthalpies -1535.024904 Eh
Sum of electronic and thermal Free Energies -1535.068959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 0.1064 1.6651 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9553 -61.6644 -57.0711 4.1146 -1.5795 -2.8990

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