GENERAL INFO

Title: 000052139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.116995520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0321 -3.6070 -0.2198 16.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4738 -102.6381 -103.0779 16.5409 1.2921 -0.7882

JOB |

Energies

Energy Value Units
SCF Done: -619.116902688 Eh
Zero-point correction 0.430107 Eh
Thermal correction to Energy 0.451323 Eh
Thermal correction to Enthalpy 0.452267 Eh
Thermal correction to Gibbs Free Energy 0.376382 Eh
Sum of electronic and zero-point Energies -618.686796 Eh
Sum of electronic and thermal Energies -618.665580 Eh
Sum of electronic and thermal Enthalpies -618.664635 Eh
Sum of electronic and thermal Free Energies -618.740521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8312 6.2572 0.3814 11.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7703 -96.2463 -103.0986 -19.0171 -1.6144 -0.4228

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