GENERAL INFO

Title: 000147241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -630.226544247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3725 -1.8145 1.9231 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4723 -102.5359 -106.5322 -0.6376 -0.0452 6.9029

JOB |

Energies

Energy Value Units
SCF Done: -630.226575152 Eh
Zero-point correction 0.252797 Eh
Thermal correction to Energy 0.266196 Eh
Thermal correction to Enthalpy 0.267141 Eh
Thermal correction to Gibbs Free Energy 0.211849 Eh
Sum of electronic and zero-point Energies -629.973778 Eh
Sum of electronic and thermal Energies -629.960379 Eh
Sum of electronic and thermal Enthalpies -629.959434 Eh
Sum of electronic and thermal Free Energies -630.014727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3522 -1.8739 -1.9016 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4315 -102.6729 -106.4932 1.9887 1.8985 -6.9545

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