GENERAL INFO

Title: 000248363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2ClO3
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: -1098.07545125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1645 1.1974 -1.9505 6.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1647 -124.7715 -120.6706 2.3472 -1.8281 0.5912

JOB |

Energies

Energy Value Units
SCF Done: -1098.07551004 Eh
Zero-point correction 0.170323 Eh
Thermal correction to Energy 0.187059 Eh
Thermal correction to Enthalpy 0.188003 Eh
Thermal correction to Gibbs Free Energy 0.120266 Eh
Sum of electronic and zero-point Energies -1097.905187 Eh
Sum of electronic and thermal Energies -1097.888451 Eh
Sum of electronic and thermal Enthalpies -1097.887507 Eh
Sum of electronic and thermal Free Energies -1097.955244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3063 -0.0119 -1.8638 6.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1362 -123.6840 -122.1236 -0.7149 2.4591 -2.2867

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