GENERAL INFO

Title: 000082760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52082
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: -630.366230845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2991 1.0165 -0.0182 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6631 -52.3182 -52.3810 -2.0904 -0.1178 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -630.366245979 Eh
Zero-point correction 0.111004 Eh
Thermal correction to Energy 0.118998 Eh
Thermal correction to Enthalpy 0.119942 Eh
Thermal correction to Gibbs Free Energy 0.077502 Eh
Sum of electronic and zero-point Energies -630.255242 Eh
Sum of electronic and thermal Energies -630.247248 Eh
Sum of electronic and thermal Enthalpies -630.246304 Eh
Sum of electronic and thermal Free Energies -630.288744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2202 1.0365 -0.0024 1.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6527 -51.7159 -52.3796 1.9456 -0.0048 0.0045

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