GENERAL INFO

Title: 000249872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12BrNO
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: -378.643240843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0572 -1.3945 2.0429 2.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6284 -63.5104 -63.3832 7.4680 3.0588 2.1379

JOB |

Energies

Energy Value Units
SCF Done: -378.643225142 Eh
Zero-point correction 0.172630 Eh
Thermal correction to Energy 0.184301 Eh
Thermal correction to Enthalpy 0.185245 Eh
Thermal correction to Gibbs Free Energy 0.132450 Eh
Sum of electronic and zero-point Energies -378.470595 Eh
Sum of electronic and thermal Energies -378.458924 Eh
Sum of electronic and thermal Enthalpies -378.457980 Eh
Sum of electronic and thermal Free Energies -378.510775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6723 2.0538 -1.6011 2.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3537 -60.7805 -61.8302 -3.2160 -5.3378 1.6719

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