GENERAL INFO

Title: 000182563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Br 1 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1027.99556663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4587 2.7400 -1.6718 7.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5600 -162.7903 -162.0738 -3.9811 -5.7031 1.8487

JOB |

Energies

Energy Value Units
SCF Done: -1027.99557153 Eh
Zero-point correction 0.398879 Eh
Thermal correction to Energy 0.424218 Eh
Thermal correction to Enthalpy 0.425162 Eh
Thermal correction to Gibbs Free Energy 0.338308 Eh
Sum of electronic and zero-point Energies -1027.596692 Eh
Sum of electronic and thermal Energies -1027.571354 Eh
Sum of electronic and thermal Enthalpies -1027.570409 Eh
Sum of electronic and thermal Free Energies -1027.657264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9379 -1.2946 1.4855 7.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6280 -162.3062 -161.0454 3.9881 4.0083 -0.7513

Report data Creative Commons License
This HTML file Creative Commons License