GENERAL INFO

Title: 000081364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Br 1 Cl 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: -630.358351846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3011 3.3178 0.3008 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3547 -53.6075 -52.8298 -2.4065 -2.8612 -0.2719

JOB |

Energies

Energy Value Units
SCF Done: -630.358358704 Eh
Zero-point correction 0.112590 Eh
Thermal correction to Energy 0.120408 Eh
Thermal correction to Enthalpy 0.121352 Eh
Thermal correction to Gibbs Free Energy 0.077468 Eh
Sum of electronic and zero-point Energies -630.245768 Eh
Sum of electronic and thermal Energies -630.237951 Eh
Sum of electronic and thermal Enthalpies -630.237006 Eh
Sum of electronic and thermal Free Energies -630.280891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 3.2970 0.1867 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3273 -51.7487 -52.5376 -5.8698 -2.1589 -0.0636

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