GENERAL INFO

Title: 000259175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Br2NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -699.500701329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7339 0.1715 2.4909 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8016 -128.3862 -125.2760 1.6624 -1.0306 -0.8076

JOB |

Energies

Energy Value Units
SCF Done: -699.500608179 Eh
Zero-point correction 0.281766 Eh
Thermal correction to Energy 0.297836 Eh
Thermal correction to Enthalpy 0.298781 Eh
Thermal correction to Gibbs Free Energy 0.236475 Eh
Sum of electronic and zero-point Energies -699.218842 Eh
Sum of electronic and thermal Energies -699.202772 Eh
Sum of electronic and thermal Enthalpies -699.201828 Eh
Sum of electronic and thermal Free Energies -699.264133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7499 -2.2565 1.0087 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0374 -127.0517 -124.1582 3.2186 -0.8522 -1.7799

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