GENERAL INFO

Title: 000254454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19BrO5
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: -1161.56668790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2632 -0.1313 0.5363 0.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7717 -153.6667 -152.6227 2.5886 11.2996 -1.8407

JOB |

Energies

Energy Value Units
SCF Done: -1161.56669855 Eh
Zero-point correction 0.342762 Eh
Thermal correction to Energy 0.368821 Eh
Thermal correction to Enthalpy 0.369765 Eh
Thermal correction to Gibbs Free Energy 0.281369 Eh
Sum of electronic and zero-point Energies -1161.223937 Eh
Sum of electronic and thermal Energies -1161.197878 Eh
Sum of electronic and thermal Enthalpies -1161.196934 Eh
Sum of electronic and thermal Free Energies -1161.285330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 0.5146 -0.2797 0.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2105 -149.3193 -155.2154 5.3939 -9.8574 -2.2025

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