GENERAL INFO

Title: 000089932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 2 N 1 O 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: -1006.58623726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3515 -1.6243 -1.2042 2.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2972 -179.0348 -173.0558 0.7162 3.8339 -5.7604

JOB |

Energies

Energy Value Units
SCF Done: -1006.58621454 Eh
Zero-point correction 0.383735 Eh
Thermal correction to Energy 0.408811 Eh
Thermal correction to Enthalpy 0.409756 Eh
Thermal correction to Gibbs Free Energy 0.323805 Eh
Sum of electronic and zero-point Energies -1006.202479 Eh
Sum of electronic and thermal Energies -1006.177403 Eh
Sum of electronic and thermal Enthalpies -1006.176459 Eh
Sum of electronic and thermal Free Energies -1006.262409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2779 1.9967 -0.5460 2.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6008 -182.0582 -170.2636 5.7687 -3.9626 2.5702

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