GENERAL INFO

Title: 000125847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Br 1 N 3 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: -1064.15229367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8709 2.5256 -0.9692 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3305 -161.9613 -150.0234 -3.7167 -7.6536 4.3801

JOB |

Energies

Energy Value Units
SCF Done: -1064.15216453 Eh
Zero-point correction 0.389947 Eh
Thermal correction to Energy 0.415876 Eh
Thermal correction to Enthalpy 0.416820 Eh
Thermal correction to Gibbs Free Energy 0.326584 Eh
Sum of electronic and zero-point Energies -1063.762218 Eh
Sum of electronic and thermal Energies -1063.736288 Eh
Sum of electronic and thermal Enthalpies -1063.735344 Eh
Sum of electronic and thermal Free Energies -1063.825580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6511 -2.3976 -1.3801 2.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9284 -159.9642 -152.3456 -10.3431 3.8499 -6.4779

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