GENERAL INFO

Title: 000043436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Br 3 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1187.09156036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.0544 -3.1924 3.5667 21.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6262 -160.2283 -184.6711 1.3494 -8.2293 6.5037

JOB |

Energies

Energy Value Units
SCF Done: -1187.09115218 Eh
Zero-point correction 0.402959 Eh
Thermal correction to Energy 0.432721 Eh
Thermal correction to Enthalpy 0.433665 Eh
Thermal correction to Gibbs Free Energy 0.334938 Eh
Sum of electronic and zero-point Energies -1186.688193 Eh
Sum of electronic and thermal Energies -1186.658431 Eh
Sum of electronic and thermal Enthalpies -1186.657487 Eh
Sum of electronic and thermal Free Energies -1186.756214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.0108 -1.8049 1.1867 26.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2008 -156.6431 -186.9343 -16.4040 -6.3251 3.9923

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