GENERAL INFO

Title: 000207565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 5 O 3
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: -1773.56040628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0588 4.1456 2.7989 6.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5414 -185.0135 -179.5974 12.3182 10.8479 2.0571

JOB |

Energies

Energy Value Units
SCF Done: -1773.56034346 Eh
Zero-point correction 0.448894 Eh
Thermal correction to Energy 0.477572 Eh
Thermal correction to Enthalpy 0.478516 Eh
Thermal correction to Gibbs Free Energy 0.383789 Eh
Sum of electronic and zero-point Energies -1773.111450 Eh
Sum of electronic and thermal Energies -1773.082771 Eh
Sum of electronic and thermal Enthalpies -1773.081827 Eh
Sum of electronic and thermal Free Energies -1773.176554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0824 -4.5747 1.9743 6.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6233 -178.1027 -185.1656 -16.5109 4.9477 1.1730

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