GENERAL INFO

Title: 000268327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164490
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: -567.830683594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4110 1.0250 0.0168 1.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2364 -78.7767 -94.4059 -13.8361 -0.2937 0.5315

JOB |

Energies

Energy Value Units
SCF Done: -567.830573345 Eh
Zero-point correction 0.181893 Eh
Thermal correction to Energy 0.194091 Eh
Thermal correction to Enthalpy 0.195036 Eh
Thermal correction to Gibbs Free Energy 0.142486 Eh
Sum of electronic and zero-point Energies -567.648681 Eh
Sum of electronic and thermal Energies -567.636482 Eh
Sum of electronic and thermal Enthalpies -567.635538 Eh
Sum of electronic and thermal Free Energies -567.688087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5037 0.8840 0.0015 1.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5104 -76.6311 -94.4233 11.7120 0.0031 -0.0015

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