GENERAL INFO

Title: 000054940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Br 1 N 2 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: -970.774236849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7281 1.7048 -1.7375 2.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9344 -138.3281 -141.5975 10.9318 4.2772 1.1876

JOB |

Energies

Energy Value Units
SCF Done: -970.774213379 Eh
Zero-point correction 0.367194 Eh
Thermal correction to Energy 0.391446 Eh
Thermal correction to Enthalpy 0.392390 Eh
Thermal correction to Gibbs Free Energy 0.309315 Eh
Sum of electronic and zero-point Energies -970.407020 Eh
Sum of electronic and thermal Energies -970.382768 Eh
Sum of electronic and thermal Enthalpies -970.381823 Eh
Sum of electronic and thermal Free Energies -970.464899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5065 -1.5992 1.9080 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2297 -135.1574 -141.6890 -12.6561 -1.8789 1.9565

Report data Creative Commons License
This HTML file Creative Commons License