GENERAL INFO

Title: 000197820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 O 1
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: -555.353407869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0267 2.3373 -0.7819 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8044 -96.4305 -93.4302 6.0175 -2.8463 -3.3959

JOB |

Energies

Energy Value Units
SCF Done: -555.353426778 Eh
Zero-point correction 0.265411 Eh
Thermal correction to Energy 0.277554 Eh
Thermal correction to Enthalpy 0.278498 Eh
Thermal correction to Gibbs Free Energy 0.225690 Eh
Sum of electronic and zero-point Energies -555.088016 Eh
Sum of electronic and thermal Energies -555.075873 Eh
Sum of electronic and thermal Enthalpies -555.074929 Eh
Sum of electronic and thermal Free Energies -555.127737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8254 -1.7315 2.0626 3.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9805 -100.0121 -90.7911 -2.0149 3.0433 3.9402

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