GENERAL INFO

Title: 000006278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1457.82447231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0018 -2.3327 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3106 -51.3110 -48.1939 0.0000 -0.0028 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1457.82446426 Eh
Zero-point correction 0.046128 Eh
Thermal correction to Energy 0.052224 Eh
Thermal correction to Enthalpy 0.053168 Eh
Thermal correction to Gibbs Free Energy 0.015357 Eh
Sum of electronic and zero-point Energies -1457.778337 Eh
Sum of electronic and thermal Energies -1457.772240 Eh
Sum of electronic and thermal Enthalpies -1457.771296 Eh
Sum of electronic and thermal Free Energies -1457.809107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 2.3327 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3104 -51.3110 -47.2929 0.0002 -0.0004 0.0009

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