GENERAL INFO

Title: 000231624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Br
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: -744.212723752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0559 0.0190 -2.7575 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9810 -110.1980 -132.5094 -2.4513 -3.3289 2.8763

JOB |

Energies

Energy Value Units
SCF Done: -744.212732018 Eh
Zero-point correction 0.254030 Eh
Thermal correction to Energy 0.269657 Eh
Thermal correction to Enthalpy 0.270601 Eh
Thermal correction to Gibbs Free Energy 0.209947 Eh
Sum of electronic and zero-point Energies -743.958702 Eh
Sum of electronic and thermal Energies -743.943075 Eh
Sum of electronic and thermal Enthalpies -743.942131 Eh
Sum of electronic and thermal Free Energies -744.002785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1655 -0.0023 -2.7530 2.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3248 -110.5344 -130.2228 -2.3662 -2.8300 2.2778

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