GENERAL INFO

Title: 000051828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -708.990417946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6479 -0.6012 -1.9560 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8414 -125.1761 -109.4928 21.4832 1.1498 -0.6459

JOB |

Energies

Energy Value Units
SCF Done: -708.990197318 Eh
Zero-point correction 0.323737 Eh
Thermal correction to Energy 0.340350 Eh
Thermal correction to Enthalpy 0.341295 Eh
Thermal correction to Gibbs Free Energy 0.278223 Eh
Sum of electronic and zero-point Energies -708.666460 Eh
Sum of electronic and thermal Energies -708.649847 Eh
Sum of electronic and thermal Enthalpies -708.648903 Eh
Sum of electronic and thermal Free Energies -708.711974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 -0.2148 2.0215 2.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7740 -115.6086 -110.1502 -22.5678 5.2703 2.8179

Report data Creative Commons License
This HTML file Creative Commons License