GENERAL INFO

Title: 000085562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 5
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: -2415.82822246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1011 -0.2784 -0.6820 1.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6333 -83.8664 -79.1568 -0.6814 3.1044 0.1934

JOB |

Energies

Energy Value Units
SCF Done: -2415.82821567 Eh
Zero-point correction 0.055966 Eh
Thermal correction to Energy 0.065581 Eh
Thermal correction to Enthalpy 0.066525 Eh
Thermal correction to Gibbs Free Energy 0.019083 Eh
Sum of electronic and zero-point Energies -2415.772249 Eh
Sum of electronic and thermal Energies -2415.762635 Eh
Sum of electronic and thermal Enthalpies -2415.761691 Eh
Sum of electronic and thermal Free Energies -2415.809133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0651 0.1604 0.7714 1.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1514 -83.7187 -78.6036 0.4424 -2.6749 -0.0774

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