GENERAL INFO

Title: 000229383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrO4
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: -817.622682379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4208 -1.9988 1.3640 2.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9978 -110.9399 -115.7767 -7.1136 -10.0130 -1.8371

JOB |

Energies

Energy Value Units
SCF Done: -817.622664578 Eh
Zero-point correction 0.254613 Eh
Thermal correction to Energy 0.272511 Eh
Thermal correction to Enthalpy 0.273455 Eh
Thermal correction to Gibbs Free Energy 0.204926 Eh
Sum of electronic and zero-point Energies -817.368051 Eh
Sum of electronic and thermal Energies -817.350153 Eh
Sum of electronic and thermal Enthalpies -817.349209 Eh
Sum of electronic and thermal Free Energies -817.417739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0712 2.3032 -1.1928 2.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1286 -106.0667 -116.1327 4.6775 10.9523 -0.4422

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