GENERAL INFO

Title: 000095163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 2 O 2 P 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: -980.236069138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4778 -0.3931 1.8788 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7162 -139.3201 -116.6650 -2.3228 5.2086 4.2606

JOB |

Energies

Energy Value Units
SCF Done: -980.235999988 Eh
Zero-point correction 0.176099 Eh
Thermal correction to Energy 0.192914 Eh
Thermal correction to Enthalpy 0.193858 Eh
Thermal correction to Gibbs Free Energy 0.127286 Eh
Sum of electronic and zero-point Energies -980.059901 Eh
Sum of electronic and thermal Energies -980.043086 Eh
Sum of electronic and thermal Enthalpies -980.042142 Eh
Sum of electronic and thermal Free Energies -980.108714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5249 -0.1398 -1.8767 2.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9121 -138.2248 -117.1300 3.9197 5.4247 -7.9631

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