GENERAL INFO

Title: 000233180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21BrO4
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: -935.336162508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3753 2.2747 -1.1773 2.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9234 -136.9079 -137.3316 -6.5885 -0.9418 -0.5929

JOB |

Energies

Energy Value Units
SCF Done: -935.336103949 Eh
Zero-point correction 0.339914 Eh
Thermal correction to Energy 0.360664 Eh
Thermal correction to Enthalpy 0.361608 Eh
Thermal correction to Gibbs Free Energy 0.288044 Eh
Sum of electronic and zero-point Energies -934.996190 Eh
Sum of electronic and thermal Energies -934.975440 Eh
Sum of electronic and thermal Enthalpies -934.974496 Eh
Sum of electronic and thermal Free Energies -935.048060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4654 2.4044 0.7196 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4978 -134.2741 -137.3896 6.8323 -2.1032 1.0339

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