GENERAL INFO

Title: 000279601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20BrNO
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: -573.738579623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 2.5419 1.8208 3.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9631 -102.7356 -101.0895 -4.2719 -0.4534 -1.4766

JOB |

Energies

Energy Value Units
SCF Done: -573.738462693 Eh
Zero-point correction 0.293792 Eh
Thermal correction to Energy 0.309756 Eh
Thermal correction to Enthalpy 0.310700 Eh
Thermal correction to Gibbs Free Energy 0.249117 Eh
Sum of electronic and zero-point Energies -573.444671 Eh
Sum of electronic and thermal Energies -573.428707 Eh
Sum of electronic and thermal Enthalpies -573.427762 Eh
Sum of electronic and thermal Free Energies -573.489346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3978 1.7838 -2.5396 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9688 -96.4696 -102.7289 6.8565 -1.4299 -0.0892

Report data Creative Commons License
This HTML file Creative Commons License