GENERAL INFO

Title: 000232270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139304
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: -414.366552712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4110 -0.1521 -0.0007 3.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6955 -59.2438 -73.3341 -0.7869 -0.0088 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -414.366526435 Eh
Zero-point correction 0.136905 Eh
Thermal correction to Energy 0.146894 Eh
Thermal correction to Enthalpy 0.147838 Eh
Thermal correction to Gibbs Free Energy 0.100864 Eh
Sum of electronic and zero-point Energies -414.229622 Eh
Sum of electronic and thermal Energies -414.219632 Eh
Sum of electronic and thermal Enthalpies -414.218688 Eh
Sum of electronic and thermal Free Energies -414.265663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3557 -0.6256 0.0027 3.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6917 -59.6667 -73.3341 -0.8975 -0.0261 0.0178

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