GENERAL INFO

Title: 000222117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24BrNO2
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: -879.669790232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1564 5.6936 -2.7439 7.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5880 -145.2572 -137.7946 -4.6556 1.9379 0.8153

JOB |

Energies

Energy Value Units
SCF Done: -879.669589011 Eh
Zero-point correction 0.377753 Eh
Thermal correction to Energy 0.398105 Eh
Thermal correction to Enthalpy 0.399049 Eh
Thermal correction to Gibbs Free Energy 0.327566 Eh
Sum of electronic and zero-point Energies -879.291836 Eh
Sum of electronic and thermal Energies -879.271484 Eh
Sum of electronic and thermal Enthalpies -879.270540 Eh
Sum of electronic and thermal Free Energies -879.342023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1788 -6.8611 0.2068 7.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1069 -135.7682 -138.6468 -1.7874 -0.3242 2.3461

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