GENERAL INFO

Title: 000150181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 7 F 1
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: -3433.69451471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1391 -0.1016 0.5823 0.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0311 -108.9778 -109.8057 0.2394 -1.1668 1.1183

JOB |

Energies

Energy Value Units
SCF Done: -3433.69457793 Eh
Zero-point correction 0.026299 Eh
Thermal correction to Energy 0.039215 Eh
Thermal correction to Enthalpy 0.040159 Eh
Thermal correction to Gibbs Free Energy -0.014561 Eh
Sum of electronic and zero-point Energies -3433.668279 Eh
Sum of electronic and thermal Energies -3433.655363 Eh
Sum of electronic and thermal Enthalpies -3433.654419 Eh
Sum of electronic and thermal Free Energies -3433.709138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0995 0.0289 -0.5983 0.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8800 -108.5323 -110.5305 0.0303 -1.3378 -0.8504

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