GENERAL INFO

Title: 000007285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4554
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: -1497.08734829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4721 -0.7547 -1.6245 1.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4860 -59.7399 -53.1864 2.1082 -2.3815 -1.7545

JOB |

Energies

Energy Value Units
SCF Done: -1497.08738193 Eh
Zero-point correction 0.075905 Eh
Thermal correction to Energy 0.083147 Eh
Thermal correction to Enthalpy 0.084091 Eh
Thermal correction to Gibbs Free Energy 0.042468 Eh
Sum of electronic and zero-point Energies -1497.011477 Eh
Sum of electronic and thermal Energies -1497.004235 Eh
Sum of electronic and thermal Enthalpies -1497.003291 Eh
Sum of electronic and thermal Free Energies -1497.044914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4453 -0.9696 1.5142 1.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2978 -59.4149 -52.3631 -1.1172 -1.3445 1.4670

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