GENERAL INFO

Title: 000178539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 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: -1532.62750056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 0.8159 -0.0001 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3627 -60.4885 -61.4522 -2.9743 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1532.62751357 Eh
Zero-point correction 0.032260 Eh
Thermal correction to Energy 0.040018 Eh
Thermal correction to Enthalpy 0.040963 Eh
Thermal correction to Gibbs Free Energy -0.001416 Eh
Sum of electronic and zero-point Energies -1532.595254 Eh
Sum of electronic and thermal Energies -1532.587495 Eh
Sum of electronic and thermal Enthalpies -1532.586551 Eh
Sum of electronic and thermal Free Energies -1532.628930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9335 1.2661 0.0001 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8839 -56.6398 -61.4520 5.6948 -0.0001 0.0000

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