GENERAL INFO

Title: 000121406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Br 1 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: -613.964371608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 -0.4794 -2.5562 3.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2378 -101.1489 -115.7247 -0.0826 -10.3830 -2.3556

JOB |

Energies

Energy Value Units
SCF Done: -613.964267387 Eh
Zero-point correction 0.327364 Eh
Thermal correction to Energy 0.346016 Eh
Thermal correction to Enthalpy 0.346960 Eh
Thermal correction to Gibbs Free Energy 0.276243 Eh
Sum of electronic and zero-point Energies -613.636903 Eh
Sum of electronic and thermal Energies -613.618251 Eh
Sum of electronic and thermal Enthalpies -613.617307 Eh
Sum of electronic and thermal Free Energies -613.688025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7416 1.9025 0.4655 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2689 -107.5533 -102.4720 -9.4148 -1.4065 -1.5319

Report data Creative Commons License
This HTML file Creative Commons License