GENERAL INFO

Title: 000028228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Br 1 N 2 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: -821.717037094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6704 -1.0781 -4.4992 5.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5009 -123.3823 -135.9586 3.4347 0.7855 6.5533

JOB |

Energies

Energy Value Units
SCF Done: -821.716992315 Eh
Zero-point correction 0.379329 Eh
Thermal correction to Energy 0.402091 Eh
Thermal correction to Enthalpy 0.403036 Eh
Thermal correction to Gibbs Free Energy 0.324980 Eh
Sum of electronic and zero-point Energies -821.337664 Eh
Sum of electronic and thermal Energies -821.314901 Eh
Sum of electronic and thermal Enthalpies -821.313957 Eh
Sum of electronic and thermal Free Energies -821.392013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 -1.0915 4.2719 5.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0087 -122.5669 -135.4489 -1.1507 -3.6366 -6.6690

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