GENERAL INFO

Title: 000127072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -974.578283486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3574 -0.6500 0.4638 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9936 -144.4565 -143.9111 5.5143 -13.3226 -5.9258

JOB |

Energies

Energy Value Units
SCF Done: -974.578385189 Eh
Zero-point correction 0.368248 Eh
Thermal correction to Energy 0.390058 Eh
Thermal correction to Enthalpy 0.391002 Eh
Thermal correction to Gibbs Free Energy 0.317020 Eh
Sum of electronic and zero-point Energies -974.210137 Eh
Sum of electronic and thermal Energies -974.188327 Eh
Sum of electronic and thermal Enthalpies -974.187383 Eh
Sum of electronic and thermal Free Energies -974.261365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 -0.4358 0.1850 2.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8023 -148.4636 -131.5928 -6.8439 -11.4242 3.8494

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