GENERAL INFO

Title: 000173506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Br 2 N 2
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: -835.474614781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9145 0.0888 -0.8663 5.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0003 -151.8705 -151.8536 -2.3788 -3.0285 0.8688

JOB |

Energies

Energy Value Units
SCF Done: -835.474540907 Eh
Zero-point correction 0.386248 Eh
Thermal correction to Energy 0.405588 Eh
Thermal correction to Enthalpy 0.406532 Eh
Thermal correction to Gibbs Free Energy 0.338394 Eh
Sum of electronic and zero-point Energies -835.088293 Eh
Sum of electronic and thermal Energies -835.068953 Eh
Sum of electronic and thermal Enthalpies -835.068009 Eh
Sum of electronic and thermal Free Energies -835.136147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9442 0.0543 0.6391 5.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7674 -150.8997 -152.3914 3.1481 -0.0818 0.6209

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