GENERAL INFO

Title: 000077457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 7
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: -3334.54646408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 0.2641 0.8099 0.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9442 -106.2731 -102.9993 0.0111 0.0010 0.1768

JOB |

Energies

Energy Value Units
SCF Done: -3334.54649726 Eh
Zero-point correction 0.035429 Eh
Thermal correction to Energy 0.047507 Eh
Thermal correction to Enthalpy 0.048451 Eh
Thermal correction to Gibbs Free Energy -0.005519 Eh
Sum of electronic and zero-point Energies -3334.511068 Eh
Sum of electronic and thermal Energies -3334.498990 Eh
Sum of electronic and thermal Enthalpies -3334.498046 Eh
Sum of electronic and thermal Free Energies -3334.552017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 0.3087 -0.7939 0.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9442 -106.2441 -102.9837 0.0154 0.0245 -0.3644

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