GENERAL INFO

Title: 000223496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131765
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: -629.067716345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5668 1.8870 1.2557 3.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2156 -97.1217 -100.3543 7.6934 -6.3502 -3.8441

JOB |

Energies

Energy Value Units
SCF Done: -629.067718031 Eh
Zero-point correction 0.226574 Eh
Thermal correction to Energy 0.241604 Eh
Thermal correction to Enthalpy 0.242548 Eh
Thermal correction to Gibbs Free Energy 0.180952 Eh
Sum of electronic and zero-point Energies -628.841144 Eh
Sum of electronic and thermal Energies -628.826114 Eh
Sum of electronic and thermal Enthalpies -628.825170 Eh
Sum of electronic and thermal Free Energies -628.886766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9260 1.6867 -0.5659 3.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6348 -102.1648 -96.1868 2.6391 -11.4900 1.1567

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