GENERAL INFO

Title: 000224420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrN
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: -644.869195166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3801 -0.0844 -0.0003 0.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5084 -109.2592 -105.1428 -4.8493 -0.0027 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -644.869193709 Eh
Zero-point correction 0.201586 Eh
Thermal correction to Energy 0.214085 Eh
Thermal correction to Enthalpy 0.215029 Eh
Thermal correction to Gibbs Free Energy 0.161157 Eh
Sum of electronic and zero-point Energies -644.667607 Eh
Sum of electronic and thermal Energies -644.655109 Eh
Sum of electronic and thermal Enthalpies -644.654165 Eh
Sum of electronic and thermal Free Energies -644.708037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 0.1653 -0.0003 0.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0359 -105.9265 -105.1425 -9.3423 -0.0041 -0.0136

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