GENERAL INFO

Title: 000069613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 F 5
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: -1074.10537886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6215 -2.5592 -1.2029 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1894 -54.8600 -57.0207 -1.0741 -2.0899 0.4194

JOB |

Energies

Energy Value Units
SCF Done: -1074.10541921 Eh
Zero-point correction 0.052170 Eh
Thermal correction to Energy 0.061435 Eh
Thermal correction to Enthalpy 0.062379 Eh
Thermal correction to Gibbs Free Energy 0.016708 Eh
Sum of electronic and zero-point Energies -1074.053250 Eh
Sum of electronic and thermal Energies -1074.043984 Eh
Sum of electronic and thermal Enthalpies -1074.043040 Eh
Sum of electronic and thermal Free Energies -1074.088712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9915 -2.1119 1.7148 2.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3602 -55.7901 -56.8550 -0.3485 -2.5667 -1.0340

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