GENERAL INFO

Title: 000214345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30BrClNO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1458.08335153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9398 7.7901 3.0753 17.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4319 -135.4379 -161.5242 -15.9687 -4.0763 2.1374

JOB |

Energies

Energy Value Units
SCF Done: -1458.08331207 Eh
Zero-point correction 0.469737 Eh
Thermal correction to Energy 0.497799 Eh
Thermal correction to Enthalpy 0.498743 Eh
Thermal correction to Gibbs Free Energy 0.406908 Eh
Sum of electronic and zero-point Energies -1457.613575 Eh
Sum of electronic and thermal Energies -1457.585513 Eh
Sum of electronic and thermal Enthalpies -1457.584569 Eh
Sum of electronic and thermal Free Energies -1457.676404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4372 12.0336 -2.5826 16.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2634 -121.5360 -160.8927 18.1429 -2.7155 -0.5022

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