GENERAL INFO

Title: 000148917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Br 1 O 4
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: -1009.16419502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6105 -1.2486 2.5955 3.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5387 -146.8660 -131.8231 -2.1391 3.6800 -2.2929

JOB |

Energies

Energy Value Units
SCF Done: -1009.16421221 Eh
Zero-point correction 0.307615 Eh
Thermal correction to Energy 0.329394 Eh
Thermal correction to Enthalpy 0.330338 Eh
Thermal correction to Gibbs Free Energy 0.253936 Eh
Sum of electronic and zero-point Energies -1008.856597 Eh
Sum of electronic and thermal Energies -1008.834818 Eh
Sum of electronic and thermal Enthalpies -1008.833874 Eh
Sum of electronic and thermal Free Energies -1008.910276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3062 -1.0745 -1.7386 3.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1011 -141.8556 -133.3476 0.7218 4.3321 -5.5776

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