GENERAL INFO

Title: 000115489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 Br 2 N 2 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: -756.271711479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1148 5.2086 4.0256 6.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8451 -136.6698 -127.9502 37.6209 29.4826 -0.1350

JOB |

Energies

Energy Value Units
SCF Done: -756.271699260 Eh
Zero-point correction 0.331517 Eh
Thermal correction to Energy 0.354203 Eh
Thermal correction to Enthalpy 0.355147 Eh
Thermal correction to Gibbs Free Energy 0.271380 Eh
Sum of electronic and zero-point Energies -755.940182 Eh
Sum of electronic and thermal Energies -755.917496 Eh
Sum of electronic and thermal Enthalpies -755.916552 Eh
Sum of electronic and thermal Free Energies -756.000319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0387 5.3262 -3.8700 6.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2150 -133.9029 -129.1112 -49.2210 36.3664 -0.3437

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