GENERAL INFO

Title: 000038563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 2 N 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: -626.744090419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 -2.5810 1.5323 3.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4510 -122.2278 -122.4235 -17.5485 -4.3987 2.4526

JOB |

Energies

Energy Value Units
SCF Done: -626.743968631 Eh
Zero-point correction 0.318074 Eh
Thermal correction to Energy 0.337742 Eh
Thermal correction to Enthalpy 0.338686 Eh
Thermal correction to Gibbs Free Energy 0.263033 Eh
Sum of electronic and zero-point Energies -626.425895 Eh
Sum of electronic and thermal Energies -626.406227 Eh
Sum of electronic and thermal Enthalpies -626.405283 Eh
Sum of electronic and thermal Free Energies -626.480935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4280 2.5850 1.4040 3.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6555 -116.8231 -118.6992 -9.8410 1.3544 -4.8879

Report data Creative Commons License
This HTML file Creative Commons License