GENERAL INFO

Title: 000033157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1497.08543071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 -0.8162 -1.8336 2.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4963 -58.0064 -54.4984 0.4464 -3.6895 0.6292

JOB |

Energies

Energy Value Units
SCF Done: -1497.08540668 Eh
Zero-point correction 0.075803 Eh
Thermal correction to Energy 0.083043 Eh
Thermal correction to Enthalpy 0.083987 Eh
Thermal correction to Gibbs Free Energy 0.042208 Eh
Sum of electronic and zero-point Energies -1497.009603 Eh
Sum of electronic and thermal Energies -1497.002364 Eh
Sum of electronic and thermal Enthalpies -1497.001420 Eh
Sum of electronic and thermal Free Energies -1497.043199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9641 -0.4448 2.0219 2.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7797 -58.0565 -53.4107 -0.9244 -3.1533 0.0755

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