GENERAL INFO

Title: 000090734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 Cl 1 O 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: -704.305833064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2510 -0.5253 1.1119 3.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1292 -59.4515 -60.3471 -2.0605 -0.1224 -1.5288

JOB |

Energies

Energy Value Units
SCF Done: -704.305836292 Eh
Zero-point correction 0.092635 Eh
Thermal correction to Energy 0.101307 Eh
Thermal correction to Enthalpy 0.102252 Eh
Thermal correction to Gibbs Free Energy 0.056895 Eh
Sum of electronic and zero-point Energies -704.213202 Eh
Sum of electronic and thermal Energies -704.204529 Eh
Sum of electronic and thermal Enthalpies -704.203585 Eh
Sum of electronic and thermal Free Energies -704.248942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2416 3.0166 -1.7102 3.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8538 -56.1260 -60.1849 -3.2186 2.8873 -1.0255

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