GENERAL INFO

Title: 000058145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 1 N 3 O 1
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: -1475.85169686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0201 2.1327 1.3943 3.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1589 -148.3769 -158.2519 16.0431 9.2230 -3.8966

JOB |

Energies

Energy Value Units
SCF Done: -1475.85156895 Eh
Zero-point correction 0.425578 Eh
Thermal correction to Energy 0.449391 Eh
Thermal correction to Enthalpy 0.450335 Eh
Thermal correction to Gibbs Free Energy 0.371793 Eh
Sum of electronic and zero-point Energies -1475.425991 Eh
Sum of electronic and thermal Energies -1475.402178 Eh
Sum of electronic and thermal Enthalpies -1475.401234 Eh
Sum of electronic and thermal Free Energies -1475.479776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0530 -2.3833 0.7836 3.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9178 -151.0656 -155.8600 18.3652 -5.8295 5.2445

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