GENERAL INFO

Title: 000225113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134873
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: -1321.19537059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6657 -1.3245 -2.4357 8.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1912 -131.1881 -130.4291 -2.0703 2.7853 4.8282

JOB |

Energies

Energy Value Units
SCF Done: -1321.19538638 Eh
Zero-point correction 0.354694 Eh
Thermal correction to Energy 0.376357 Eh
Thermal correction to Enthalpy 0.377301 Eh
Thermal correction to Gibbs Free Energy 0.301737 Eh
Sum of electronic and zero-point Energies -1320.840692 Eh
Sum of electronic and thermal Energies -1320.819030 Eh
Sum of electronic and thermal Enthalpies -1320.818086 Eh
Sum of electronic and thermal Free Energies -1320.893649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6540 -2.1100 -1.8454 8.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6156 -136.8339 -126.0130 -5.5029 2.6864 2.4530

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