GENERAL INFO

Title: 000125252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Br 1 N 4 O 3
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: -1156.28490717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1804 -0.4482 1.1221 3.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6817 -183.9634 -148.5945 -10.8299 -20.8526 -14.3918

JOB |

Energies

Energy Value Units
SCF Done: -1156.28481389 Eh
Zero-point correction 0.389174 Eh
Thermal correction to Energy 0.415524 Eh
Thermal correction to Enthalpy 0.416468 Eh
Thermal correction to Gibbs Free Energy 0.327931 Eh
Sum of electronic and zero-point Energies -1155.895640 Eh
Sum of electronic and thermal Energies -1155.869290 Eh
Sum of electronic and thermal Enthalpies -1155.868346 Eh
Sum of electronic and thermal Free Energies -1155.956883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1839 0.9552 -0.7239 3.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9365 -184.4381 -155.6272 9.7390 23.3008 -20.8251

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