GENERAL INFO

Title: 000024622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16642
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: -1497.07664351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 0.0020 -1.2422 2.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6510 -57.6385 -56.8551 -0.0013 0.9216 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1497.07663955 Eh
Zero-point correction 0.074067 Eh
Thermal correction to Energy 0.081630 Eh
Thermal correction to Enthalpy 0.082574 Eh
Thermal correction to Gibbs Free Energy 0.041352 Eh
Sum of electronic and zero-point Energies -1497.002573 Eh
Sum of electronic and thermal Energies -1496.995010 Eh
Sum of electronic and thermal Enthalpies -1496.994066 Eh
Sum of electronic and thermal Free Energies -1497.035288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8542 -0.0001 1.7888 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2444 -57.6385 -55.7482 -0.0002 1.6004 -0.0003

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