GENERAL INFO

Title: 000288963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23BrO
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: -939.485980838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7724 0.8365 3.9706 5.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0979 -153.8594 -146.3934 13.5946 0.7153 2.1048

JOB |

Energies

Energy Value Units
SCF Done: -939.486045404 Eh
Zero-point correction 0.383519 Eh
Thermal correction to Energy 0.406960 Eh
Thermal correction to Enthalpy 0.407905 Eh
Thermal correction to Gibbs Free Energy 0.327682 Eh
Sum of electronic and zero-point Energies -939.102526 Eh
Sum of electronic and thermal Energies -939.079085 Eh
Sum of electronic and thermal Enthalpies -939.078141 Eh
Sum of electronic and thermal Free Energies -939.158364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2554 0.6888 3.4816 5.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8600 -145.8582 -148.3796 9.5339 -6.6227 3.9179

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