GENERAL INFO

Title: 000266785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Br2O5
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: -1099.40270281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5827 -2.5381 -2.3282 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7489 -176.6251 -159.8981 1.4362 -13.1332 4.7476

JOB |

Energies

Energy Value Units
SCF Done: -1099.40269518 Eh
Zero-point correction 0.345569 Eh
Thermal correction to Energy 0.371005 Eh
Thermal correction to Enthalpy 0.371949 Eh
Thermal correction to Gibbs Free Energy 0.285817 Eh
Sum of electronic and zero-point Energies -1099.057127 Eh
Sum of electronic and thermal Energies -1099.031690 Eh
Sum of electronic and thermal Enthalpies -1099.030746 Eh
Sum of electronic and thermal Free Energies -1099.116878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1191 1.3087 2.2234 5.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9880 -177.6592 -160.6881 -5.8591 15.7073 -0.7336

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