GENERAL INFO

Title: 000050167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33051
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: -916.458247171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6137 0.6497 1.4765 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2643 -140.6135 -137.9700 8.9868 10.1653 3.2620

JOB |

Energies

Energy Value Units
SCF Done: -916.458184951 Eh
Zero-point correction 0.357135 Eh
Thermal correction to Energy 0.380267 Eh
Thermal correction to Enthalpy 0.381212 Eh
Thermal correction to Gibbs Free Energy 0.300793 Eh
Sum of electronic and zero-point Energies -916.101050 Eh
Sum of electronic and thermal Energies -916.077918 Eh
Sum of electronic and thermal Enthalpies -916.076973 Eh
Sum of electronic and thermal Free Energies -916.157392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6593 0.7091 1.3965 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2542 -141.1165 -138.9383 8.4637 8.8095 2.4639

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