GENERAL INFO

Title: 000291653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO2
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: -642.960892421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9431 -3.7565 0.9221 6.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2676 -111.3699 -97.6939 -2.6868 10.7571 -3.1318

JOB |

Energies

Energy Value Units
SCF Done: -642.960919265 Eh
Zero-point correction 0.187756 Eh
Thermal correction to Energy 0.201213 Eh
Thermal correction to Enthalpy 0.202157 Eh
Thermal correction to Gibbs Free Energy 0.146058 Eh
Sum of electronic and zero-point Energies -642.773163 Eh
Sum of electronic and thermal Energies -642.759707 Eh
Sum of electronic and thermal Enthalpies -642.758762 Eh
Sum of electronic and thermal Free Energies -642.814861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3927 -5.0331 1.5992 6.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4124 -109.9535 -96.9064 13.3920 7.9867 1.5204

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