GENERAL INFO

Title: 000009624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 1 Cl 2 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: -1071.11071041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3616 -0.0005 -0.6540 0.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6609 -50.5137 -52.3897 -0.0009 -0.1677 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1071.11071008 Eh
Zero-point correction 0.009398 Eh
Thermal correction to Energy 0.015135 Eh
Thermal correction to Enthalpy 0.016079 Eh
Thermal correction to Gibbs Free Energy -0.022147 Eh
Sum of electronic and zero-point Energies -1071.101312 Eh
Sum of electronic and thermal Energies -1071.095575 Eh
Sum of electronic and thermal Enthalpies -1071.094631 Eh
Sum of electronic and thermal Free Energies -1071.132857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 0.0004 -0.6545 0.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9747 -50.5137 -52.6800 0.0002 -0.1914 -0.0001

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