GENERAL INFO

Title: 000174307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Br 1 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1048.06457720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8047 -1.1135 2.6952 4.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6357 -144.1528 -129.8032 -8.2994 -10.2166 -13.9801

JOB |

Energies

Energy Value Units
SCF Done: -1048.06454206 Eh
Zero-point correction 0.387675 Eh
Thermal correction to Energy 0.411559 Eh
Thermal correction to Enthalpy 0.412504 Eh
Thermal correction to Gibbs Free Energy 0.332681 Eh
Sum of electronic and zero-point Energies -1047.676867 Eh
Sum of electronic and thermal Energies -1047.652983 Eh
Sum of electronic and thermal Enthalpies -1047.652038 Eh
Sum of electronic and thermal Free Energies -1047.731861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5464 2.9686 0.5142 8.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1147 -121.1573 -153.3564 2.7554 10.1165 0.0563

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