GENERAL INFO

Title: 000268321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO
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: -567.833657409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3773 -0.4256 -1.8341 3.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5262 -95.6483 -93.4092 9.9982 4.1668 5.7547

JOB |

Energies

Energy Value Units
SCF Done: -567.833684998 Eh
Zero-point correction 0.183795 Eh
Thermal correction to Energy 0.196109 Eh
Thermal correction to Enthalpy 0.197053 Eh
Thermal correction to Gibbs Free Energy 0.143742 Eh
Sum of electronic and zero-point Energies -567.649890 Eh
Sum of electronic and thermal Energies -567.637576 Eh
Sum of electronic and thermal Enthalpies -567.636632 Eh
Sum of electronic and thermal Free Energies -567.689943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5754 -3.0521 1.7747 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7789 -99.2926 -91.3966 10.7067 5.9474 1.6883

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