GENERAL INFO

Title: 000136851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 1 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: -817.188497688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3397 3.7993 1.4758 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0987 -106.7446 -96.4385 -4.6444 1.9371 -0.8597

JOB |

Energies

Energy Value Units
SCF Done: -817.188492955 Eh
Zero-point correction 0.180161 Eh
Thermal correction to Energy 0.193074 Eh
Thermal correction to Enthalpy 0.194018 Eh
Thermal correction to Gibbs Free Energy 0.137300 Eh
Sum of electronic and zero-point Energies -817.008332 Eh
Sum of electronic and thermal Energies -816.995419 Eh
Sum of electronic and thermal Enthalpies -816.994475 Eh
Sum of electronic and thermal Free Energies -817.051193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4774 -4.0588 -0.1605 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4938 -100.4330 -97.3317 3.1876 -2.2499 3.3423

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