GENERAL INFO

Title: 000245420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl5
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: -2455.07788560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2177 -1.0000 1.1897 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5997 -87.7648 -85.2832 -1.1374 0.5450 2.0900

JOB |

Energies

Energy Value Units
SCF Done: -2455.07787790 Eh
Zero-point correction 0.082884 Eh
Thermal correction to Energy 0.094040 Eh
Thermal correction to Enthalpy 0.094984 Eh
Thermal correction to Gibbs Free Energy 0.044755 Eh
Sum of electronic and zero-point Energies -2454.994994 Eh
Sum of electronic and thermal Energies -2454.983838 Eh
Sum of electronic and thermal Enthalpies -2454.982894 Eh
Sum of electronic and thermal Free Energies -2455.033123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2242 -1.3506 -0.7667 1.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6465 -88.7764 -84.1243 1.3260 0.1636 -0.6772

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