GENERAL INFO

Title: 000028235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 Br 1 N 2 O 1
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: -900.218949767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6252 -0.9272 4.3978 5.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9209 -141.4732 -141.1784 -0.4831 -2.1961 4.2360

JOB |

Energies

Energy Value Units
SCF Done: -900.218999667 Eh
Zero-point correction 0.434946 Eh
Thermal correction to Energy 0.460540 Eh
Thermal correction to Enthalpy 0.461484 Eh
Thermal correction to Gibbs Free Energy 0.374734 Eh
Sum of electronic and zero-point Energies -899.784054 Eh
Sum of electronic and thermal Energies -899.758460 Eh
Sum of electronic and thermal Enthalpies -899.757516 Eh
Sum of electronic and thermal Free Energies -899.844266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7952 -1.2603 4.2057 5.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5571 -142.0962 -139.7526 -1.6928 1.8003 3.7616

Report data Creative Commons License
This HTML file Creative Commons License