GENERAL INFO

Title: 000244432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO
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: -706.378191911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0430 -0.9196 1.7422 2.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3880 -114.6345 -112.9772 6.4698 5.9224 1.1727

JOB |

Energies

Energy Value Units
SCF Done: -706.378169279 Eh
Zero-point correction 0.263164 Eh
Thermal correction to Energy 0.278495 Eh
Thermal correction to Enthalpy 0.279439 Eh
Thermal correction to Gibbs Free Energy 0.219578 Eh
Sum of electronic and zero-point Energies -706.115005 Eh
Sum of electronic and thermal Energies -706.099674 Eh
Sum of electronic and thermal Enthalpies -706.098730 Eh
Sum of electronic and thermal Free Energies -706.158591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3552 0.3265 1.7400 2.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1623 -107.0020 -113.1214 7.2906 -5.5049 -2.6799

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