GENERAL INFO

Title: 000227373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19BrO
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: -594.581362741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6217 3.4223 -0.5419 3.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4363 -112.6852 -96.7615 3.2360 -1.2014 1.9532

JOB |

Energies

Energy Value Units
SCF Done: -594.581374595 Eh
Zero-point correction 0.287517 Eh
Thermal correction to Energy 0.303434 Eh
Thermal correction to Enthalpy 0.304378 Eh
Thermal correction to Gibbs Free Energy 0.241466 Eh
Sum of electronic and zero-point Energies -594.293858 Eh
Sum of electronic and thermal Energies -594.277941 Eh
Sum of electronic and thermal Enthalpies -594.276997 Eh
Sum of electronic and thermal Free Energies -594.339909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9092 3.3147 0.7619 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8047 -101.7430 -96.9867 -7.4558 -2.2689 -1.3919

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