GENERAL INFO

Title: 000150091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -744.233854598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 -2.5031 1.3357 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0067 -121.7329 -131.6114 3.8796 -0.8840 5.8199

JOB |

Energies

Energy Value Units
SCF Done: -744.233890893 Eh
Zero-point correction 0.256050 Eh
Thermal correction to Energy 0.271154 Eh
Thermal correction to Enthalpy 0.272099 Eh
Thermal correction to Gibbs Free Energy 0.212624 Eh
Sum of electronic and zero-point Energies -743.977841 Eh
Sum of electronic and thermal Energies -743.962736 Eh
Sum of electronic and thermal Enthalpies -743.961792 Eh
Sum of electronic and thermal Free Energies -744.021267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8481 2.1019 1.1788 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6029 -115.5436 -130.7626 6.2941 2.1138 -4.9412

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