GENERAL INFO

Title: 000252553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30BrNO
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: -846.110897211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8673 -0.3236 -2.6714 5.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2224 -135.1352 -142.6203 -1.1541 -0.9617 5.3912

JOB |

Energies

Energy Value Units
SCF Done: -846.110824701 Eh
Zero-point correction 0.442188 Eh
Thermal correction to Energy 0.467022 Eh
Thermal correction to Enthalpy 0.467966 Eh
Thermal correction to Gibbs Free Energy 0.383083 Eh
Sum of electronic and zero-point Energies -845.668637 Eh
Sum of electronic and thermal Energies -845.643802 Eh
Sum of electronic and thermal Enthalpies -845.642858 Eh
Sum of electronic and thermal Free Energies -845.727742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8575 0.0997 -2.7061 5.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2710 -134.9243 -142.9332 1.0986 1.5871 5.5033

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