GENERAL INFO

Title: 000180487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 2 N 1 O 4
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: -927.292286584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5972 -7.4913 -1.3281 7.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0648 -127.9803 -146.3996 -5.1154 -0.5491 1.1017

JOB |

Energies

Energy Value Units
SCF Done: -927.292226255 Eh
Zero-point correction 0.330883 Eh
Thermal correction to Energy 0.354998 Eh
Thermal correction to Enthalpy 0.355942 Eh
Thermal correction to Gibbs Free Energy 0.273606 Eh
Sum of electronic and zero-point Energies -926.961343 Eh
Sum of electronic and thermal Energies -926.937228 Eh
Sum of electronic and thermal Enthalpies -926.936284 Eh
Sum of electronic and thermal Free Energies -927.018620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4597 -6.3323 -4.4854 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9766 -127.6263 -140.3243 -0.1689 -0.8918 10.8075

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