GENERAL INFO

Title: 000223552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO
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: -629.051337844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8837 1.5593 -0.7522 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4464 -99.3960 -103.8631 0.7153 -4.6148 2.2642

JOB |

Energies

Energy Value Units
SCF Done: -629.051342787 Eh
Zero-point correction 0.227031 Eh
Thermal correction to Energy 0.241802 Eh
Thermal correction to Enthalpy 0.242746 Eh
Thermal correction to Gibbs Free Energy 0.182024 Eh
Sum of electronic and zero-point Energies -628.824312 Eh
Sum of electronic and thermal Energies -628.809541 Eh
Sum of electronic and thermal Enthalpies -628.808597 Eh
Sum of electronic and thermal Free Energies -628.869319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6402 -1.7658 -0.8603 2.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2777 -101.1526 -98.7368 -6.4297 2.4725 1.5523

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