GENERAL INFO

Title: 000089916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Br 2 N 1 O 3
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: -1003.21890932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0028 -2.5306 -2.7919 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1718 -156.4066 -163.0503 -13.3832 -13.1000 17.1470

JOB |

Energies

Energy Value Units
SCF Done: -1003.21886172 Eh
Zero-point correction 0.332268 Eh
Thermal correction to Energy 0.356227 Eh
Thermal correction to Enthalpy 0.357171 Eh
Thermal correction to Gibbs Free Energy 0.272474 Eh
Sum of electronic and zero-point Energies -1002.886594 Eh
Sum of electronic and thermal Energies -1002.862635 Eh
Sum of electronic and thermal Enthalpies -1002.861691 Eh
Sum of electronic and thermal Free Energies -1002.946388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9510 1.0324 -3.6506 4.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3915 -171.4424 -147.4834 -7.1960 23.7900 -12.8500

Report data Creative Commons License
This HTML file Creative Commons License