GENERAL INFO

Title: 000037233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1041.46166353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7140 0.3896 -1.1225 1.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9537 -153.8629 -162.5243 -5.9868 -15.8445 -5.4392

JOB |

Energies

Energy Value Units
SCF Done: -1041.46161298 Eh
Zero-point correction 0.347952 Eh
Thermal correction to Energy 0.373587 Eh
Thermal correction to Enthalpy 0.374531 Eh
Thermal correction to Gibbs Free Energy 0.288395 Eh
Sum of electronic and zero-point Energies -1041.113661 Eh
Sum of electronic and thermal Energies -1041.088026 Eh
Sum of electronic and thermal Enthalpies -1041.087082 Eh
Sum of electronic and thermal Free Energies -1041.173218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7272 0.3175 1.1372 1.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9017 -154.8218 -161.3771 7.0427 -14.5049 5.5326

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