GENERAL INFO

Title: 000121404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92506
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: -535.462050186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7685 2.7631 -0.7162 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8723 -104.1285 -89.3572 6.2653 -3.3868 4.3878

JOB |

Energies

Energy Value Units
SCF Done: -535.462066917 Eh
Zero-point correction 0.271900 Eh
Thermal correction to Energy 0.287491 Eh
Thermal correction to Enthalpy 0.288436 Eh
Thermal correction to Gibbs Free Energy 0.226697 Eh
Sum of electronic and zero-point Energies -535.190167 Eh
Sum of electronic and thermal Energies -535.174575 Eh
Sum of electronic and thermal Enthalpies -535.173631 Eh
Sum of electronic and thermal Free Energies -535.235370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6286 2.0856 -0.1403 3.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3230 -96.0953 -88.9964 8.4632 -1.1405 -0.1923

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