GENERAL INFO

Title: 000050187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Br 1 N 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: -916.468718243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1457 -1.9975 0.3645 2.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4169 -143.0954 -139.5290 -16.7835 1.9702 2.3719

JOB |

Energies

Energy Value Units
SCF Done: -916.468613550 Eh
Zero-point correction 0.357887 Eh
Thermal correction to Energy 0.379863 Eh
Thermal correction to Enthalpy 0.380807 Eh
Thermal correction to Gibbs Free Energy 0.304517 Eh
Sum of electronic and zero-point Energies -916.110727 Eh
Sum of electronic and thermal Energies -916.088751 Eh
Sum of electronic and thermal Enthalpies -916.087807 Eh
Sum of electronic and thermal Free Energies -916.164097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8605 2.2503 0.4594 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3579 -136.1764 -140.1924 -18.6114 -2.4203 -2.8101

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