GENERAL INFO

Title: 000298002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23BrO4
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: -1050.75473266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0476 -5.0450 -1.6025 6.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4434 -165.7719 -157.6119 4.6337 13.1375 -1.9434

JOB |

Energies

Energy Value Units
SCF Done: -1050.75464197 Eh
Zero-point correction 0.380354 Eh
Thermal correction to Energy 0.404370 Eh
Thermal correction to Enthalpy 0.405314 Eh
Thermal correction to Gibbs Free Energy 0.325743 Eh
Sum of electronic and zero-point Energies -1050.374288 Eh
Sum of electronic and thermal Energies -1050.350272 Eh
Sum of electronic and thermal Enthalpies -1050.349328 Eh
Sum of electronic and thermal Free Energies -1050.428899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7353 -4.1654 2.4483 6.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4227 -160.6398 -158.9842 -7.8087 12.7235 0.5308

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