GENERAL INFO

Title: 000286091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2N
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: -466.190333187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1289 -3.7573 0.0009 3.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3561 -83.6188 -100.6078 1.5693 -0.0032 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -466.190309296 Eh
Zero-point correction 0.141537 Eh
Thermal correction to Energy 0.153125 Eh
Thermal correction to Enthalpy 0.154069 Eh
Thermal correction to Gibbs Free Energy 0.102177 Eh
Sum of electronic and zero-point Energies -466.048772 Eh
Sum of electronic and thermal Energies -466.037184 Eh
Sum of electronic and thermal Enthalpies -466.036240 Eh
Sum of electronic and thermal Free Energies -466.088133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 3.8372 0.0010 3.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7608 -79.2771 -100.6075 1.7195 -0.0003 0.0024

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