GENERAL INFO

Title: 000285845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO4
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: -740.310379625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1986 1.9989 -0.9809 3.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8497 -100.8626 -110.3675 1.0578 -7.9244 -3.5296

JOB |

Energies

Energy Value Units
SCF Done: -740.310426476 Eh
Zero-point correction 0.219942 Eh
Thermal correction to Energy 0.237412 Eh
Thermal correction to Enthalpy 0.238356 Eh
Thermal correction to Gibbs Free Energy 0.171652 Eh
Sum of electronic and zero-point Energies -740.090484 Eh
Sum of electronic and thermal Energies -740.073015 Eh
Sum of electronic and thermal Enthalpies -740.072071 Eh
Sum of electronic and thermal Free Energies -740.138775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4156 -1.5559 1.2389 3.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6396 -100.2762 -109.2661 0.1429 7.1885 -6.2071

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