GENERAL INFO

Title: 000092411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 5 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: -1542.68472795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2463 2.2505 -0.3886 2.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8147 -145.1233 -157.2987 -5.1616 -3.3947 0.2477

JOB |

Energies

Energy Value Units
SCF Done: -1542.68472665 Eh
Zero-point correction 0.355325 Eh
Thermal correction to Energy 0.379489 Eh
Thermal correction to Enthalpy 0.380433 Eh
Thermal correction to Gibbs Free Energy 0.299330 Eh
Sum of electronic and zero-point Energies -1542.329401 Eh
Sum of electronic and thermal Energies -1542.305237 Eh
Sum of electronic and thermal Enthalpies -1542.304293 Eh
Sum of electronic and thermal Free Energies -1542.385396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2376 2.2590 0.3663 2.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4187 -145.1932 -157.3051 4.4809 -3.5163 -0.4845

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