GENERAL INFO

Title: 000252077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17BrO5
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: -1084.18761105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -0.4493 -3.3400 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5174 -134.9191 -153.6059 -12.8448 -14.7602 4.1351

JOB |

Energies

Energy Value Units
SCF Done: -1084.18769545 Eh
Zero-point correction 0.307144 Eh
Thermal correction to Energy 0.331713 Eh
Thermal correction to Enthalpy 0.332657 Eh
Thermal correction to Gibbs Free Energy 0.249752 Eh
Sum of electronic and zero-point Energies -1083.880552 Eh
Sum of electronic and thermal Energies -1083.855983 Eh
Sum of electronic and thermal Enthalpies -1083.855038 Eh
Sum of electronic and thermal Free Energies -1083.937944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 -2.0070 2.6571 3.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7471 -134.6442 -153.0541 22.5188 -11.7248 5.8035

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