GENERAL INFO

Title: 000244138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl3N
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: -1589.19306012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6315 0.5924 -0.0676 1.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3219 -65.9500 -66.5334 3.8088 -0.5003 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -1589.19303434 Eh
Zero-point correction 0.072730 Eh
Thermal correction to Energy 0.081950 Eh
Thermal correction to Enthalpy 0.082894 Eh
Thermal correction to Gibbs Free Energy 0.036624 Eh
Sum of electronic and zero-point Energies -1589.120304 Eh
Sum of electronic and thermal Energies -1589.111084 Eh
Sum of electronic and thermal Enthalpies -1589.110140 Eh
Sum of electronic and thermal Free Energies -1589.156411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6012 -0.6730 0.0092 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0767 -66.4707 -66.5301 5.4614 -0.1119 -0.0040

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