GENERAL INFO

Title: 000293227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO4
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: -931.819207438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 -0.2499 -1.5047 1.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0508 -137.8807 -126.8477 2.1069 -6.4992 0.2305

JOB |

Energies

Energy Value Units
SCF Done: -931.819164241 Eh
Zero-point correction 0.269090 Eh
Thermal correction to Energy 0.289649 Eh
Thermal correction to Enthalpy 0.290593 Eh
Thermal correction to Gibbs Free Energy 0.219207 Eh
Sum of electronic and zero-point Energies -931.550074 Eh
Sum of electronic and thermal Energies -931.529515 Eh
Sum of electronic and thermal Enthalpies -931.528571 Eh
Sum of electronic and thermal Free Energies -931.599958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4544 1.1687 0.5610 1.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9265 -128.2635 -133.9490 2.4793 4.1668 6.3204

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