GENERAL INFO

Title: 000268781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22BrNO
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: -917.433306726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6040 -3.2852 -3.7524 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9060 -138.9593 -152.4708 -4.4926 -1.7183 -4.9530

JOB |

Energies

Energy Value Units
SCF Done: -917.433236995 Eh
Zero-point correction 0.369121 Eh
Thermal correction to Energy 0.390327 Eh
Thermal correction to Enthalpy 0.391271 Eh
Thermal correction to Gibbs Free Energy 0.315268 Eh
Sum of electronic and zero-point Energies -917.064116 Eh
Sum of electronic and thermal Energies -917.042910 Eh
Sum of electronic and thermal Enthalpies -917.041966 Eh
Sum of electronic and thermal Free Energies -917.117969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 -1.8950 -4.8209 5.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8609 -136.0995 -148.9674 -4.7025 -6.7264 2.8069

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