GENERAL INFO

Title: 000285940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19BrO2
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: -1012.20087079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 0.7426 -0.8645 1.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6726 -154.5181 -154.5102 -14.0229 -10.9661 9.4753

JOB |

Energies

Energy Value Units
SCF Done: -1012.20073445 Eh
Zero-point correction 0.342998 Eh
Thermal correction to Energy 0.366039 Eh
Thermal correction to Enthalpy 0.366983 Eh
Thermal correction to Gibbs Free Energy 0.287570 Eh
Sum of electronic and zero-point Energies -1011.857737 Eh
Sum of electronic and thermal Energies -1011.834695 Eh
Sum of electronic and thermal Enthalpies -1011.833751 Eh
Sum of electronic and thermal Free Energies -1011.913164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5625 0.9483 0.7970 1.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3066 -152.1002 -153.2218 18.0076 -9.1850 -8.9170

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