GENERAL INFO

Title: 000134768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Br 2 N 2 O 3
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: -1214.29775134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5244 6.1409 -1.6068 7.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4072 -190.0707 -179.4555 -11.4090 10.4019 2.0777

JOB |

Energies

Energy Value Units
SCF Done: -1214.29776947 Eh
Zero-point correction 0.438334 Eh
Thermal correction to Energy 0.467378 Eh
Thermal correction to Enthalpy 0.468322 Eh
Thermal correction to Gibbs Free Energy 0.375250 Eh
Sum of electronic and zero-point Energies -1213.859436 Eh
Sum of electronic and thermal Energies -1213.830392 Eh
Sum of electronic and thermal Enthalpies -1213.829448 Eh
Sum of electronic and thermal Free Energies -1213.922520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7531 5.4870 0.1597 7.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1040 -183.5246 -181.6840 3.9459 9.8794 1.1572

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