GENERAL INFO

Title: 000269392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Br
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: -628.816744015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0857 0.4045 -0.2095 1.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5263 -99.6870 -108.9265 0.9582 -1.0766 -9.7848

JOB |

Energies

Energy Value Units
SCF Done: -628.816822124 Eh
Zero-point correction 0.213184 Eh
Thermal correction to Energy 0.226770 Eh
Thermal correction to Enthalpy 0.227715 Eh
Thermal correction to Gibbs Free Energy 0.170637 Eh
Sum of electronic and zero-point Energies -628.603638 Eh
Sum of electronic and thermal Energies -628.590052 Eh
Sum of electronic and thermal Enthalpies -628.589107 Eh
Sum of electronic and thermal Free Energies -628.646185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 -0.4643 0.0035 1.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7363 -93.5707 -115.0443 0.8815 0.4552 1.3932

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