GENERAL INFO

Title: 000191277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Br 2 O 2
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: -991.748351190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5810 1.9765 5.7398 6.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4907 -176.3427 -165.4004 -17.7092 23.2530 -2.1719

JOB |

Energies

Energy Value Units
SCF Done: -991.748269647 Eh
Zero-point correction 0.420301 Eh
Thermal correction to Energy 0.445258 Eh
Thermal correction to Enthalpy 0.446202 Eh
Thermal correction to Gibbs Free Energy 0.362507 Eh
Sum of electronic and zero-point Energies -991.327969 Eh
Sum of electronic and thermal Energies -991.303012 Eh
Sum of electronic and thermal Enthalpies -991.302068 Eh
Sum of electronic and thermal Free Energies -991.385763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1007 2.3232 5.5312 6.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1537 -177.0058 -158.1743 -18.3844 15.8249 -2.0970

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