GENERAL INFO

Title: 000067904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 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: -627.521102162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4908 2.2974 -0.0796 2.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7075 -58.8685 -60.7792 -2.0025 0.0616 -0.0929

JOB |

Energies

Energy Value Units
SCF Done: -627.521116985 Eh
Zero-point correction 0.051777 Eh
Thermal correction to Energy 0.061074 Eh
Thermal correction to Enthalpy 0.062018 Eh
Thermal correction to Gibbs Free Energy 0.015272 Eh
Sum of electronic and zero-point Energies -627.469340 Eh
Sum of electronic and thermal Energies -627.460043 Eh
Sum of electronic and thermal Enthalpies -627.459099 Eh
Sum of electronic and thermal Free Energies -627.505844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6585 -2.2565 -0.0093 2.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5226 -59.3628 -60.7831 -0.2357 0.0000 0.0152

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