GENERAL INFO

Title: 000283078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22BrNO
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: -727.206860611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2103 -0.5389 0.0004 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8871 -122.4579 -116.8423 17.5088 -0.0097 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -727.206956065 Eh
Zero-point correction 0.342575 Eh
Thermal correction to Energy 0.359649 Eh
Thermal correction to Enthalpy 0.360593 Eh
Thermal correction to Gibbs Free Energy 0.296472 Eh
Sum of electronic and zero-point Energies -726.864381 Eh
Sum of electronic and thermal Energies -726.847307 Eh
Sum of electronic and thermal Enthalpies -726.846363 Eh
Sum of electronic and thermal Free Energies -726.910484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2524 -0.4323 0.0003 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9659 -119.6131 -116.8418 17.1302 -0.0041 0.0011

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