GENERAL INFO

Title: 000132940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Br 1 N 2 O 4
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: -1045.94275043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2255 3.4889 -6.2457 7.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1836 -148.0088 -153.8817 13.4457 -5.5280 3.6344

JOB |

Energies

Energy Value Units
SCF Done: -1045.94276320 Eh
Zero-point correction 0.371551 Eh
Thermal correction to Energy 0.396143 Eh
Thermal correction to Enthalpy 0.397087 Eh
Thermal correction to Gibbs Free Energy 0.313691 Eh
Sum of electronic and zero-point Energies -1045.571212 Eh
Sum of electronic and thermal Energies -1045.546620 Eh
Sum of electronic and thermal Enthalpies -1045.545676 Eh
Sum of electronic and thermal Free Energies -1045.629072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2748 6.4725 -0.2519 7.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8084 -140.8602 -145.9071 7.7558 8.6903 2.7522

Report data Creative Commons License
This HTML file Creative Commons License