GENERAL INFO

Title: 000189366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 5
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: -1355.45629238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2042 -4.7026 -0.4514 4.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5615 -140.4869 -133.0497 5.8216 5.2657 -3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1355.45618580 Eh
Zero-point correction 0.359872 Eh
Thermal correction to Energy 0.382564 Eh
Thermal correction to Enthalpy 0.383508 Eh
Thermal correction to Gibbs Free Energy 0.305462 Eh
Sum of electronic and zero-point Energies -1355.096314 Eh
Sum of electronic and thermal Energies -1355.073622 Eh
Sum of electronic and thermal Enthalpies -1355.072678 Eh
Sum of electronic and thermal Free Energies -1355.150723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2444 -4.7070 -0.2561 4.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5814 -139.7035 -132.5665 -5.8326 4.1356 1.8094

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