GENERAL INFO

Title: 000287416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO2
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: -603.728996927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7832 1.0094 -1.9573 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1552 -98.6542 -90.2865 7.6542 -8.4154 -0.3280

JOB |

Energies

Energy Value Units
SCF Done: -603.728954155 Eh
Zero-point correction 0.158470 Eh
Thermal correction to Energy 0.170377 Eh
Thermal correction to Enthalpy 0.171321 Eh
Thermal correction to Gibbs Free Energy 0.118050 Eh
Sum of electronic and zero-point Energies -603.570484 Eh
Sum of electronic and thermal Energies -603.558577 Eh
Sum of electronic and thermal Enthalpies -603.557633 Eh
Sum of electronic and thermal Free Energies -603.610904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4956 1.1780 1.9571 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0322 -97.1071 -88.0903 -7.4070 -5.7929 2.7077

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