GENERAL INFO

Title: 000224010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8BrNO
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: -414.359368321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6019 0.0017 0.0115 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1149 -68.0612 -68.5238 1.1956 2.1128 0.1322

JOB |

Energies

Energy Value Units
SCF Done: -414.359315969 Eh
Zero-point correction 0.136466 Eh
Thermal correction to Energy 0.146551 Eh
Thermal correction to Enthalpy 0.147496 Eh
Thermal correction to Gibbs Free Energy 0.099827 Eh
Sum of electronic and zero-point Energies -414.222850 Eh
Sum of electronic and thermal Energies -414.212765 Eh
Sum of electronic and thermal Enthalpies -414.211820 Eh
Sum of electronic and thermal Free Energies -414.259489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5744 -0.2920 -0.0529 1.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5971 -67.8490 -68.3761 0.2931 1.8946 0.4984

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