GENERAL INFO

Title: 000211276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33ClN2O2
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: -1500.41159411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4666 -0.6226 -2.9744 3.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2341 -150.1461 -169.6379 -2.4503 -11.0558 0.8242

JOB |

Energies

Energy Value Units
SCF Done: -1500.41160558 Eh
Zero-point correction 0.500610 Eh
Thermal correction to Energy 0.527848 Eh
Thermal correction to Enthalpy 0.528792 Eh
Thermal correction to Gibbs Free Energy 0.438186 Eh
Sum of electronic and zero-point Energies -1499.910996 Eh
Sum of electronic and thermal Energies -1499.883758 Eh
Sum of electronic and thermal Enthalpies -1499.882813 Eh
Sum of electronic and thermal Free Energies -1499.973420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0282 0.3762 3.0519 3.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6383 -166.7106 -160.1668 -1.6788 2.0106 -12.7655

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