GENERAL INFO

Title: 000234061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22ClN3O
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: -1321.13810974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0603 0.3680 0.6668 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8564 -125.8473 -134.4220 6.8122 5.6528 2.5529

JOB |

Energies

Energy Value Units
SCF Done: -1321.13807103 Eh
Zero-point correction 0.355060 Eh
Thermal correction to Energy 0.376623 Eh
Thermal correction to Enthalpy 0.377568 Eh
Thermal correction to Gibbs Free Energy 0.300263 Eh
Sum of electronic and zero-point Energies -1320.783011 Eh
Sum of electronic and thermal Energies -1320.761448 Eh
Sum of electronic and thermal Enthalpies -1320.760503 Eh
Sum of electronic and thermal Free Energies -1320.837808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0493 0.6594 0.4622 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2464 -125.2847 -134.6437 9.3200 -0.0942 -2.1293

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