GENERAL INFO

Title: 000034040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Br 1 N 3 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: -1331.71017799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9101 -0.7637 0.2451 5.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0542 -180.4966 -198.0929 -3.1567 9.5954 -1.6362

JOB |

Energies

Energy Value Units
SCF Done: -1331.71012112 Eh
Zero-point correction 0.454493 Eh
Thermal correction to Energy 0.483537 Eh
Thermal correction to Enthalpy 0.484481 Eh
Thermal correction to Gibbs Free Energy 0.390993 Eh
Sum of electronic and zero-point Energies -1331.255628 Eh
Sum of electronic and thermal Energies -1331.226584 Eh
Sum of electronic and thermal Enthalpies -1331.225640 Eh
Sum of electronic and thermal Free Energies -1331.319128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7586 -1.5541 0.0607 5.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1490 -182.1663 -197.8931 -0.5579 9.5115 -6.2472

Report data Creative Commons License
This HTML file Creative Commons License