GENERAL INFO

Title: 000019867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 1 N 4 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: -1082.08534446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1011 0.3305 -2.2695 2.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1182 -168.3681 -158.1846 14.8584 2.7594 10.2095

JOB |

Energies

Energy Value Units
SCF Done: -1082.08536749 Eh
Zero-point correction 0.393531 Eh
Thermal correction to Energy 0.418680 Eh
Thermal correction to Enthalpy 0.419624 Eh
Thermal correction to Gibbs Free Energy 0.333831 Eh
Sum of electronic and zero-point Energies -1081.691837 Eh
Sum of electronic and thermal Energies -1081.666688 Eh
Sum of electronic and thermal Enthalpies -1081.665743 Eh
Sum of electronic and thermal Free Energies -1081.751537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0319 0.6868 2.2214 2.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7425 -146.4437 -162.2399 -13.4937 6.9023 9.6722

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