GENERAL INFO

Title: 000230156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Br2ClO4
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: -1250.52562470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6776 -0.6101 2.0332 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0494 -137.6907 -140.8317 -3.4099 0.1144 0.9829

JOB |

Energies

Energy Value Units
SCF Done: -1250.52559409 Eh
Zero-point correction 0.208121 Eh
Thermal correction to Energy 0.227862 Eh
Thermal correction to Enthalpy 0.228806 Eh
Thermal correction to Gibbs Free Energy 0.154344 Eh
Sum of electronic and zero-point Energies -1250.317473 Eh
Sum of electronic and thermal Energies -1250.297732 Eh
Sum of electronic and thermal Enthalpies -1250.296788 Eh
Sum of electronic and thermal Free Energies -1250.371250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6485 0.9247 1.9503 3.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2368 -136.7685 -139.2694 -3.2554 3.8416 -1.9207

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