GENERAL INFO

Title: 000224845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Br2ClO2
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: -983.711581451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3275 -0.7331 0.3378 0.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4894 -105.0092 -113.6991 -14.5177 0.0060 -1.4123

JOB |

Energies

Energy Value Units
SCF Done: -983.711632669 Eh
Zero-point correction 0.138519 Eh
Thermal correction to Energy 0.152892 Eh
Thermal correction to Enthalpy 0.153836 Eh
Thermal correction to Gibbs Free Energy 0.092898 Eh
Sum of electronic and zero-point Energies -983.573113 Eh
Sum of electronic and thermal Energies -983.558741 Eh
Sum of electronic and thermal Enthalpies -983.557797 Eh
Sum of electronic and thermal Free Energies -983.618735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 -0.2471 0.7904 0.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2853 -113.6961 -101.7752 -2.2509 -15.2305 0.4387

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