GENERAL INFO

Title: 000277069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO
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: -642.670731844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4682 -1.5312 0.0003 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3023 -81.8626 -106.8825 -5.7439 -0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -642.670714185 Eh
Zero-point correction 0.171917 Eh
Thermal correction to Energy 0.184481 Eh
Thermal correction to Enthalpy 0.185426 Eh
Thermal correction to Gibbs Free Energy 0.132105 Eh
Sum of electronic and zero-point Energies -642.498797 Eh
Sum of electronic and thermal Energies -642.486233 Eh
Sum of electronic and thermal Enthalpies -642.485289 Eh
Sum of electronic and thermal Free Energies -642.538609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8800 0.9833 0.0003 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8807 -78.8924 -106.8824 -0.5169 0.0023 0.0006

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