GENERAL INFO

Title: 000074923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 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: -475.432583509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0329 -1.1511 -0.0002 3.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8984 -74.1080 -89.0159 0.8371 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -475.432589144 Eh
Zero-point correction 0.169456 Eh
Thermal correction to Energy 0.179455 Eh
Thermal correction to Enthalpy 0.180400 Eh
Thermal correction to Gibbs Free Energy 0.132844 Eh
Sum of electronic and zero-point Energies -475.263133 Eh
Sum of electronic and thermal Energies -475.253134 Eh
Sum of electronic and thermal Enthalpies -475.252190 Eh
Sum of electronic and thermal Free Energies -475.299746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1775 -0.6528 0.0002 3.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4222 -74.0299 -89.0160 1.0308 -0.0005 0.0003

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