GENERAL INFO

Title: 000109030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Br 1 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: -1090.71029942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9120 3.6215 1.2449 4.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6670 -165.0867 -162.8009 9.0714 -2.6225 5.7143

JOB |

Energies

Energy Value Units
SCF Done: -1090.71021739 Eh
Zero-point correction 0.398619 Eh
Thermal correction to Energy 0.424639 Eh
Thermal correction to Enthalpy 0.425583 Eh
Thermal correction to Gibbs Free Energy 0.339280 Eh
Sum of electronic and zero-point Energies -1090.311599 Eh
Sum of electronic and thermal Energies -1090.285579 Eh
Sum of electronic and thermal Enthalpies -1090.284634 Eh
Sum of electronic and thermal Free Energies -1090.370937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1005 3.3922 -1.5497 4.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8065 -162.7131 -162.3184 -9.2018 -1.3023 -5.5186

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