GENERAL INFO

Title: 000222145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24BrNO7
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: -1293.40678392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3404 3.5668 0.6737 4.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2293 -154.3826 -167.3094 2.9293 -12.7083 -6.3876

JOB |

Energies

Energy Value Units
SCF Done: -1293.40659102 Eh
Zero-point correction 0.396883 Eh
Thermal correction to Energy 0.428227 Eh
Thermal correction to Enthalpy 0.429171 Eh
Thermal correction to Gibbs Free Energy 0.329195 Eh
Sum of electronic and zero-point Energies -1293.009708 Eh
Sum of electronic and thermal Energies -1292.978364 Eh
Sum of electronic and thermal Enthalpies -1292.977420 Eh
Sum of electronic and thermal Free Energies -1293.077396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 3.7673 1.4581 4.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1838 -161.7784 -157.8688 2.3438 -9.7307 10.5561

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