GENERAL INFO

Title: 000005533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 5 O 1
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: -1544.72466578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3202 -0.0783 1.2571 3.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0699 -154.3123 -162.9211 -38.3119 -14.5237 2.5801

JOB |

Energies

Energy Value Units
SCF Done: -1544.72459213 Eh
Zero-point correction 0.386110 Eh
Thermal correction to Energy 0.409127 Eh
Thermal correction to Enthalpy 0.410072 Eh
Thermal correction to Gibbs Free Energy 0.329344 Eh
Sum of electronic and zero-point Energies -1544.338483 Eh
Sum of electronic and thermal Energies -1544.315465 Eh
Sum of electronic and thermal Enthalpies -1544.314521 Eh
Sum of electronic and thermal Free Energies -1544.395248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3404 0.2260 1.1811 3.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2036 -150.3323 -163.8491 -38.3882 -10.2611 0.8165

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