GENERAL INFO

Title: 000163768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 N 4 O 2
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: -1488.46638486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8071 0.0486 0.1210 1.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1345 -153.6234 -155.6923 25.4501 31.6534 -2.0168

JOB |

Energies

Energy Value Units
SCF Done: -1488.46643781 Eh
Zero-point correction 0.355462 Eh
Thermal correction to Energy 0.380174 Eh
Thermal correction to Enthalpy 0.381118 Eh
Thermal correction to Gibbs Free Energy 0.299497 Eh
Sum of electronic and zero-point Energies -1488.110976 Eh
Sum of electronic and thermal Energies -1488.086264 Eh
Sum of electronic and thermal Enthalpies -1488.085320 Eh
Sum of electronic and thermal Free Energies -1488.166940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8126 -0.0124 0.0127 1.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2304 -151.5819 -152.4543 43.6863 0.0910 -0.0284

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