GENERAL INFO

Title: 000067374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -901.659817772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4874 3.0390 -2.1125 3.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2498 -151.0284 -140.5529 -18.2073 2.0702 6.5122

JOB |

Energies

Energy Value Units
SCF Done: -901.659762930 Eh
Zero-point correction 0.397703 Eh
Thermal correction to Energy 0.418540 Eh
Thermal correction to Enthalpy 0.419484 Eh
Thermal correction to Gibbs Free Energy 0.348055 Eh
Sum of electronic and zero-point Energies -901.262060 Eh
Sum of electronic and thermal Energies -901.241223 Eh
Sum of electronic and thermal Enthalpies -901.240279 Eh
Sum of electronic and thermal Free Energies -901.311708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 -3.2793 1.7484 3.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8529 -146.9857 -138.9385 18.6348 0.1439 3.7613

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