GENERAL INFO

Title: 000291204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Br2
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: -604.705032875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 2.5663 0.8456 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3427 -126.4838 -105.2114 -0.0195 0.0005 0.6043

JOB |

Energies

Energy Value Units
SCF Done: -604.705034056 Eh
Zero-point correction 0.218723 Eh
Thermal correction to Energy 0.234093 Eh
Thermal correction to Enthalpy 0.235037 Eh
Thermal correction to Gibbs Free Energy 0.173147 Eh
Sum of electronic and zero-point Energies -604.486311 Eh
Sum of electronic and thermal Energies -604.470941 Eh
Sum of electronic and thermal Enthalpies -604.469997 Eh
Sum of electronic and thermal Free Energies -604.531887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.5751 0.8184 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3423 -121.1600 -105.1713 0.0009 -0.0008 1.7596

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