GENERAL INFO

Title: 000225560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26BrNO
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: -653.478873061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3119 3.8745 -0.5768 4.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5108 -117.0899 -115.3999 -5.1434 -3.7756 2.2659

JOB |

Energies

Energy Value Units
SCF Done: -653.478825389 Eh
Zero-point correction 0.369586 Eh
Thermal correction to Energy 0.390870 Eh
Thermal correction to Enthalpy 0.391814 Eh
Thermal correction to Gibbs Free Energy 0.315104 Eh
Sum of electronic and zero-point Energies -653.109240 Eh
Sum of electronic and thermal Energies -653.087956 Eh
Sum of electronic and thermal Enthalpies -653.087011 Eh
Sum of electronic and thermal Free Energies -653.163721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9905 4.0835 -0.2184 4.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1123 -114.4353 -114.2644 2.9999 -5.8139 -0.4019

Report data Creative Commons License
This HTML file Creative Commons License