GENERAL INFO

Title: 000219355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15BrO4
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: -741.533728185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 -1.4542 -2.0871 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6683 -105.0164 -110.1678 9.5581 1.4241 8.9710

JOB |

Energies

Energy Value Units
SCF Done: -741.533711594 Eh
Zero-point correction 0.245960 Eh
Thermal correction to Energy 0.262480 Eh
Thermal correction to Enthalpy 0.263424 Eh
Thermal correction to Gibbs Free Energy 0.199865 Eh
Sum of electronic and zero-point Energies -741.287752 Eh
Sum of electronic and thermal Energies -741.271232 Eh
Sum of electronic and thermal Enthalpies -741.270287 Eh
Sum of electronic and thermal Free Energies -741.333846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1664 -1.3118 1.5842 2.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3396 -97.6184 -112.3587 -8.0677 -1.0627 -9.5368

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