GENERAL INFO

Title: 000226112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14BrNO
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: -417.973305863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0603 -2.9018 -0.7306 5.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4171 -74.0450 -71.4623 2.0621 1.2168 -1.3669

JOB |

Energies

Energy Value Units
SCF Done: -417.973288943 Eh
Zero-point correction 0.202800 Eh
Thermal correction to Energy 0.215569 Eh
Thermal correction to Enthalpy 0.216513 Eh
Thermal correction to Gibbs Free Energy 0.161479 Eh
Sum of electronic and zero-point Energies -417.770489 Eh
Sum of electronic and thermal Energies -417.757720 Eh
Sum of electronic and thermal Enthalpies -417.756776 Eh
Sum of electronic and thermal Free Energies -417.811810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9376 2.9862 1.0098 5.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0353 -74.1547 -71.6291 -4.9452 -1.8152 -1.6287

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