GENERAL INFO

Title: 000193702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -750.624180440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6852 0.1562 1.2625 2.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6884 -112.0390 -124.8291 -5.4452 14.4765 0.6489

JOB |

Energies

Energy Value Units
SCF Done: -750.624105495 Eh
Zero-point correction 0.389956 Eh
Thermal correction to Energy 0.412368 Eh
Thermal correction to Enthalpy 0.413313 Eh
Thermal correction to Gibbs Free Energy 0.331599 Eh
Sum of electronic and zero-point Energies -750.234149 Eh
Sum of electronic and thermal Energies -750.211737 Eh
Sum of electronic and thermal Enthalpies -750.210793 Eh
Sum of electronic and thermal Free Energies -750.292506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7057 -0.2252 1.2067 2.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9119 -112.0176 -124.7731 1.1183 -17.4348 2.2819

Report data Creative Commons License
This HTML file Creative Commons License