GENERAL INFO

Title: 000064387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Br 2 N 2 O 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: -987.924948766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3378 -1.7783 -0.7676 8.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2899 -170.2362 -172.2831 -4.8222 -5.3643 -4.0734

JOB |

Energies

Energy Value Units
SCF Done: -987.925173555 Eh
Zero-point correction 0.422622 Eh
Thermal correction to Energy 0.446231 Eh
Thermal correction to Enthalpy 0.447175 Eh
Thermal correction to Gibbs Free Energy 0.368524 Eh
Sum of electronic and zero-point Energies -987.502552 Eh
Sum of electronic and thermal Energies -987.478943 Eh
Sum of electronic and thermal Enthalpies -987.477998 Eh
Sum of electronic and thermal Free Energies -987.556650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0380 -2.8272 -0.8306 8.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1843 -174.0601 -171.0661 -4.1724 -5.4245 -5.6517

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