GENERAL INFO

Title: 000127915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Br 1 N 2 O 4
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: -1045.91084659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8628 -0.8776 3.4979 4.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2015 -148.6026 -142.1811 10.6925 -3.4988 -10.2457

JOB |

Energies

Energy Value Units
SCF Done: -1045.91080619 Eh
Zero-point correction 0.370280 Eh
Thermal correction to Energy 0.395208 Eh
Thermal correction to Enthalpy 0.396152 Eh
Thermal correction to Gibbs Free Energy 0.312644 Eh
Sum of electronic and zero-point Energies -1045.540526 Eh
Sum of electronic and thermal Energies -1045.515598 Eh
Sum of electronic and thermal Enthalpies -1045.514654 Eh
Sum of electronic and thermal Free Energies -1045.598163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4683 2.2428 3.0482 4.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5742 -135.3268 -149.1166 13.8046 -3.5190 11.0529

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