GENERAL INFO

Title: 000265119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrNO
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: -529.739939349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9626 5.3239 1.2084 5.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0408 -81.5956 -89.4073 -7.3949 -4.5222 -1.9994

JOB |

Energies

Energy Value Units
SCF Done: -529.740013381 Eh
Zero-point correction 0.176727 Eh
Thermal correction to Energy 0.188573 Eh
Thermal correction to Enthalpy 0.189517 Eh
Thermal correction to Gibbs Free Energy 0.137875 Eh
Sum of electronic and zero-point Energies -529.563287 Eh
Sum of electronic and thermal Energies -529.551440 Eh
Sum of electronic and thermal Enthalpies -529.550496 Eh
Sum of electronic and thermal Free Energies -529.602138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1456 2.9953 -2.1371 5.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5359 -78.8095 -90.7301 -3.3679 -2.2705 4.9991

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