GENERAL INFO

Title: 000222121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130178
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: -846.098889083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9868 0.2435 -2.2438 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7409 -146.9720 -139.6167 4.3592 7.7294 -1.0881

JOB |

Energies

Energy Value Units
SCF Done: -846.098814508 Eh
Zero-point correction 0.442586 Eh
Thermal correction to Energy 0.467854 Eh
Thermal correction to Enthalpy 0.468799 Eh
Thermal correction to Gibbs Free Energy 0.382035 Eh
Sum of electronic and zero-point Energies -845.656228 Eh
Sum of electronic and thermal Energies -845.630960 Eh
Sum of electronic and thermal Enthalpies -845.630016 Eh
Sum of electronic and thermal Free Energies -845.716780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8770 1.8602 1.5113 3.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1497 -143.6935 -135.6434 -3.2380 3.8794 -2.3068

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