GENERAL INFO

Title: 000066284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Br 1 O 1
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: -363.862626192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9336 -0.9448 1.3800 1.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5058 -65.0562 -64.9051 5.7720 7.1286 1.8228

JOB |

Energies

Energy Value Units
SCF Done: -363.862640112 Eh
Zero-point correction 0.209123 Eh
Thermal correction to Energy 0.221362 Eh
Thermal correction to Enthalpy 0.222307 Eh
Thermal correction to Gibbs Free Energy 0.168015 Eh
Sum of electronic and zero-point Energies -363.653517 Eh
Sum of electronic and thermal Energies -363.641278 Eh
Sum of electronic and thermal Enthalpies -363.640334 Eh
Sum of electronic and thermal Free Energies -363.694626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9784 0.9195 1.3659 1.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9611 -64.5614 -64.9720 2.9114 -9.3365 -1.9478

Report data Creative Commons License
This HTML file Creative Commons License