GENERAL INFO

Title: 000259567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23BrN2O4
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: -1084.07087870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6588 3.2510 2.1904 4.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9407 -156.0058 -148.7726 -14.5200 17.8301 -8.6587

JOB |

Energies

Energy Value Units
SCF Done: -1084.07085578 Eh
Zero-point correction 0.377329 Eh
Thermal correction to Energy 0.403685 Eh
Thermal correction to Enthalpy 0.404629 Eh
Thermal correction to Gibbs Free Energy 0.312098 Eh
Sum of electronic and zero-point Energies -1083.693527 Eh
Sum of electronic and thermal Energies -1083.667171 Eh
Sum of electronic and thermal Enthalpies -1083.666227 Eh
Sum of electronic and thermal Free Energies -1083.758758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5350 2.3933 2.0517 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5647 -145.5597 -152.1172 -11.9727 17.7822 -9.1590

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