GENERAL INFO

Title: 000288866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrN
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: -682.950987665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6799 -0.2431 1.7346 1.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9259 -109.4116 -118.3065 5.8857 -2.6775 6.3969

JOB |

Energies

Energy Value Units
SCF Done: -682.950973236 Eh
Zero-point correction 0.209230 Eh
Thermal correction to Energy 0.222472 Eh
Thermal correction to Enthalpy 0.223416 Eh
Thermal correction to Gibbs Free Energy 0.167948 Eh
Sum of electronic and zero-point Energies -682.741743 Eh
Sum of electronic and thermal Energies -682.728501 Eh
Sum of electronic and thermal Enthalpies -682.727557 Eh
Sum of electronic and thermal Free Energies -682.783025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7971 0.3533 1.6640 1.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5462 -107.8884 -115.7994 9.5567 2.8763 -5.7794

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