GENERAL INFO

Title: 000262296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO2
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: -781.529196399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7417 1.6652 -0.4296 3.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6566 -114.3691 -124.1401 -5.1994 1.4382 2.3784

JOB |

Energies

Energy Value Units
SCF Done: -781.529193655 Eh
Zero-point correction 0.263992 Eh
Thermal correction to Energy 0.282318 Eh
Thermal correction to Enthalpy 0.283262 Eh
Thermal correction to Gibbs Free Energy 0.213078 Eh
Sum of electronic and zero-point Energies -781.265202 Eh
Sum of electronic and thermal Energies -781.246875 Eh
Sum of electronic and thermal Enthalpies -781.245931 Eh
Sum of electronic and thermal Free Energies -781.316115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7351 1.6961 0.3416 3.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7549 -114.0608 -124.1008 7.1964 1.7044 -2.6242

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