GENERAL INFO

Title: 000237583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24Br2N2O2
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: -833.554476502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0004 2.0586 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4110 -144.8074 -144.8724 16.0219 0.0036 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -833.554344359 Eh
Zero-point correction 0.364777 Eh
Thermal correction to Energy 0.388428 Eh
Thermal correction to Enthalpy 0.389372 Eh
Thermal correction to Gibbs Free Energy 0.308505 Eh
Sum of electronic and zero-point Energies -833.189567 Eh
Sum of electronic and thermal Energies -833.165916 Eh
Sum of electronic and thermal Enthalpies -833.164972 Eh
Sum of electronic and thermal Free Energies -833.245840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -2.0603 0.0033 2.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7958 -143.3321 -149.4202 0.0263 15.8745 -0.0094

Report data Creative Commons License
This HTML file Creative Commons License