GENERAL INFO

Title: 000055538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Br 1 N 2 O 2
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: -896.858836715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 -0.7417 -2.2781 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8017 -139.7272 -134.2750 4.5575 11.9091 -2.3289

JOB |

Energies

Energy Value Units
SCF Done: -896.858832616 Eh
Zero-point correction 0.384496 Eh
Thermal correction to Energy 0.408155 Eh
Thermal correction to Enthalpy 0.409099 Eh
Thermal correction to Gibbs Free Energy 0.328088 Eh
Sum of electronic and zero-point Energies -896.474336 Eh
Sum of electronic and thermal Energies -896.450678 Eh
Sum of electronic and thermal Enthalpies -896.449733 Eh
Sum of electronic and thermal Free Energies -896.530745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2320 2.3167 0.5671 2.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7266 -133.1555 -139.4272 13.1265 4.3853 -2.5219

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