GENERAL INFO

Title: 000286128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8BrNO2
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: -641.745243559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3979 0.2624 -0.8602 2.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9231 -106.1531 -96.3520 4.9568 6.9175 1.8397

JOB |

Energies

Energy Value Units
SCF Done: -641.745154195 Eh
Zero-point correction 0.163047 Eh
Thermal correction to Energy 0.175357 Eh
Thermal correction to Enthalpy 0.176301 Eh
Thermal correction to Gibbs Free Energy 0.122477 Eh
Sum of electronic and zero-point Energies -641.582107 Eh
Sum of electronic and thermal Energies -641.569797 Eh
Sum of electronic and thermal Enthalpies -641.568853 Eh
Sum of electronic and thermal Free Energies -641.622677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5338 0.0063 -0.3782 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1673 -106.9113 -92.2708 -0.0713 10.2036 -0.1271

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