GENERAL INFO

Title: 000209230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -535.471370463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1925 1.8610 -0.0753 3.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9045 -95.5195 -90.1176 12.8776 -0.5011 1.7722

JOB |

Energies

Energy Value Units
SCF Done: -535.471353971 Eh
Zero-point correction 0.272242 Eh
Thermal correction to Energy 0.288168 Eh
Thermal correction to Enthalpy 0.289112 Eh
Thermal correction to Gibbs Free Energy 0.224685 Eh
Sum of electronic and zero-point Energies -535.199112 Eh
Sum of electronic and thermal Energies -535.183186 Eh
Sum of electronic and thermal Enthalpies -535.182242 Eh
Sum of electronic and thermal Free Energies -535.246669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6916 0.1560 -0.0829 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9874 -85.8982 -90.2598 -2.7815 -0.7213 -0.6585

Report data Creative Commons License
This HTML file Creative Commons License