GENERAL INFO

Title: 000231847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19BrO2
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: -669.699922570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9520 1.7868 0.6191 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1964 -105.6217 -109.3521 6.4492 1.6405 -5.1703

JOB |

Energies

Energy Value Units
SCF Done: -669.699942034 Eh
Zero-point correction 0.289575 Eh
Thermal correction to Energy 0.308594 Eh
Thermal correction to Enthalpy 0.309538 Eh
Thermal correction to Gibbs Free Energy 0.238981 Eh
Sum of electronic and zero-point Energies -669.410367 Eh
Sum of electronic and thermal Energies -669.391348 Eh
Sum of electronic and thermal Enthalpies -669.390404 Eh
Sum of electronic and thermal Free Energies -669.460961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1763 1.7335 -0.3028 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0617 -103.8508 -107.5255 -6.5992 1.2310 4.9107

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