GENERAL INFO

Title: 000016690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1495.84584021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4512 0.2553 0.6028 2.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8518 -58.4800 -54.1952 -0.5588 -0.4573 0.1131

JOB |

Energies

Energy Value Units
SCF Done: -1495.84583789 Eh
Zero-point correction 0.050598 Eh
Thermal correction to Energy 0.057664 Eh
Thermal correction to Enthalpy 0.058608 Eh
Thermal correction to Gibbs Free Energy 0.018215 Eh
Sum of electronic and zero-point Energies -1495.795239 Eh
Sum of electronic and thermal Energies -1495.788174 Eh
Sum of electronic and thermal Enthalpies -1495.787230 Eh
Sum of electronic and thermal Free Energies -1495.827623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0086 0.0168 -1.5500 2.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2066 -58.5333 -52.9824 -0.0450 1.6943 -0.1285

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