GENERAL INFO

Title: 000089252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Br 2 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: -508.032916383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.6031 -2.0433 5.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7660 -108.5350 -94.2202 -0.0003 -0.0003 0.6201

JOB |

Energies

Energy Value Units
SCF Done: -508.032970383 Eh
Zero-point correction 0.225287 Eh
Thermal correction to Energy 0.240510 Eh
Thermal correction to Enthalpy 0.241454 Eh
Thermal correction to Gibbs Free Energy 0.182761 Eh
Sum of electronic and zero-point Energies -507.807683 Eh
Sum of electronic and thermal Energies -507.792460 Eh
Sum of electronic and thermal Enthalpies -507.791516 Eh
Sum of electronic and thermal Free Energies -507.850210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.4692 -2.3778 5.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7650 -102.6969 -94.3839 0.0000 0.0000 0.2789

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