GENERAL INFO

Title: 000057271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Br 1 N 2 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: -971.982775998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5067 -0.5402 -0.9262 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1523 -138.5001 -148.2065 -15.6422 1.0494 -3.5251

JOB |

Energies

Energy Value Units
SCF Done: -971.982730799 Eh
Zero-point correction 0.387752 Eh
Thermal correction to Energy 0.412957 Eh
Thermal correction to Enthalpy 0.413901 Eh
Thermal correction to Gibbs Free Energy 0.329260 Eh
Sum of electronic and zero-point Energies -971.594979 Eh
Sum of electronic and thermal Energies -971.569774 Eh
Sum of electronic and thermal Enthalpies -971.568830 Eh
Sum of electronic and thermal Free Energies -971.653471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5081 0.7435 0.7695 1.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0897 -140.1549 -146.6676 13.8258 -3.4952 -4.3901

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