GENERAL INFO

Title: 000009385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 2 F 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: -1295.92366542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 0.0058 1.5370 1.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8176 -53.8607 -51.0521 0.0034 0.9471 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1295.92366592 Eh
Zero-point correction 0.031681 Eh
Thermal correction to Energy 0.038862 Eh
Thermal correction to Enthalpy 0.039806 Eh
Thermal correction to Gibbs Free Energy -0.001272 Eh
Sum of electronic and zero-point Energies -1295.891985 Eh
Sum of electronic and thermal Energies -1295.884804 Eh
Sum of electronic and thermal Enthalpies -1295.883860 Eh
Sum of electronic and thermal Free Energies -1295.924938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9327 -0.0009 -1.5398 1.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5059 -53.8608 -51.0225 0.0006 -0.3795 0.0007

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