GENERAL INFO

Title: 000176599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 Br 1 O 2
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: -791.087602339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 -1.3581 0.1786 1.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4326 -133.3419 -131.6129 -6.2550 8.7469 7.1770

JOB |

Energies

Energy Value Units
SCF Done: -791.087480745 Eh
Zero-point correction 0.440421 Eh
Thermal correction to Energy 0.464854 Eh
Thermal correction to Enthalpy 0.465798 Eh
Thermal correction to Gibbs Free Energy 0.376798 Eh
Sum of electronic and zero-point Energies -790.647060 Eh
Sum of electronic and thermal Energies -790.622627 Eh
Sum of electronic and thermal Enthalpies -790.621683 Eh
Sum of electronic and thermal Free Energies -790.710683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2822 -1.5006 0.0114 1.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0128 -132.2511 -129.4999 -8.6826 8.7438 5.6615

Report data Creative Commons License
This HTML file Creative Commons License