GENERAL INFO

Title: 000235121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4BrCl
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: -589.878129605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1971 -0.0046 -0.0394 0.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5383 -45.6833 -45.8086 2.9706 1.9993 2.0562

JOB |

Energies

Energy Value Units
SCF Done: -589.878108772 Eh
Zero-point correction 0.060194 Eh
Thermal correction to Energy 0.066230 Eh
Thermal correction to Enthalpy 0.067174 Eh
Thermal correction to Gibbs Free Energy 0.028361 Eh
Sum of electronic and zero-point Energies -589.817914 Eh
Sum of electronic and thermal Energies -589.811879 Eh
Sum of electronic and thermal Enthalpies -589.810935 Eh
Sum of electronic and thermal Free Energies -589.849748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 0.1018 0.0056 0.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0341 -42.0267 -47.7175 -0.5853 -0.0012 -0.0070

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