GENERAL INFO

Title: 000293229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Br3O4
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: -1113.19799967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9452 -0.2041 4.0015 4.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8908 -175.2862 -194.5882 -11.5297 4.4431 -1.4065

JOB |

Energies

Energy Value Units
SCF Done: -1113.19794440 Eh
Zero-point correction 0.335525 Eh
Thermal correction to Energy 0.366258 Eh
Thermal correction to Enthalpy 0.367202 Eh
Thermal correction to Gibbs Free Energy 0.268961 Eh
Sum of electronic and zero-point Energies -1112.862420 Eh
Sum of electronic and thermal Energies -1112.831686 Eh
Sum of electronic and thermal Enthalpies -1112.830742 Eh
Sum of electronic and thermal Free Energies -1112.928983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7497 0.5273 3.6876 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2267 -165.7997 -191.8074 -14.6578 -5.8311 1.6214

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