GENERAL INFO

Title: 000086757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -784.640334689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 -2.7395 -0.3839 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5956 -141.8634 -118.3661 -4.2921 2.5315 -2.8896

JOB |

Energies

Energy Value Units
SCF Done: -784.640308459 Eh
Zero-point correction 0.303691 Eh
Thermal correction to Energy 0.321741 Eh
Thermal correction to Enthalpy 0.322685 Eh
Thermal correction to Gibbs Free Energy 0.254574 Eh
Sum of electronic and zero-point Energies -784.336617 Eh
Sum of electronic and thermal Energies -784.318567 Eh
Sum of electronic and thermal Enthalpies -784.317623 Eh
Sum of electronic and thermal Free Energies -784.385735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2181 2.6447 -0.0548 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2312 -139.9314 -118.7092 -1.8410 -3.1055 -1.5477

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