GENERAL INFO

Title: 000071266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1083.32133475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1983 -2.0026 2.7954 4.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4502 -156.5607 -164.1440 13.6507 -11.7066 3.7792

JOB |

Energies

Energy Value Units
SCF Done: -1083.32127875 Eh
Zero-point correction 0.418676 Eh
Thermal correction to Energy 0.444033 Eh
Thermal correction to Enthalpy 0.444977 Eh
Thermal correction to Gibbs Free Energy 0.359623 Eh
Sum of electronic and zero-point Energies -1082.902603 Eh
Sum of electronic and thermal Energies -1082.877246 Eh
Sum of electronic and thermal Enthalpies -1082.876302 Eh
Sum of electronic and thermal Free Energies -1082.961656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6841 -2.7526 -1.3686 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9920 -157.7235 -159.1794 -20.8425 -5.3054 -4.8832

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