GENERAL INFO

Title: 000028083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Br 1 Cl 1 N 1 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: -1418.45916318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4746 -0.1549 0.9000 1.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1167 -185.6799 -166.9293 0.7318 14.6583 -11.9519

JOB |

Energies

Energy Value Units
SCF Done: -1418.45910504 Eh
Zero-point correction 0.428455 Eh
Thermal correction to Energy 0.455107 Eh
Thermal correction to Enthalpy 0.456051 Eh
Thermal correction to Gibbs Free Energy 0.364691 Eh
Sum of electronic and zero-point Energies -1418.030651 Eh
Sum of electronic and thermal Energies -1418.003999 Eh
Sum of electronic and thermal Enthalpies -1418.003054 Eh
Sum of electronic and thermal Free Energies -1418.094414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 0.2804 -0.9699 1.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1574 -188.6193 -154.6808 -9.4384 9.0827 -3.1368

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