GENERAL INFO

Title: 000297421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12BrNO
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: -416.747489331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7383 -4.5480 -0.6590 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9591 -74.1199 -71.4910 -2.4756 4.4949 -5.1129

JOB |

Energies

Energy Value Units
SCF Done: -416.747473740 Eh
Zero-point correction 0.178598 Eh
Thermal correction to Energy 0.190827 Eh
Thermal correction to Enthalpy 0.191771 Eh
Thermal correction to Gibbs Free Energy 0.138203 Eh
Sum of electronic and zero-point Energies -416.568876 Eh
Sum of electronic and thermal Energies -416.556647 Eh
Sum of electronic and thermal Enthalpies -416.555703 Eh
Sum of electronic and thermal Free Energies -416.609271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3046 4.2574 -2.0778 4.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3864 -70.4881 -72.2545 0.9804 -6.0314 7.2269

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