GENERAL INFO

Title: 000036727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 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: -1450.10341665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9937 -0.0017 0.3205 6.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5659 -147.6292 -149.3566 6.3723 7.9294 1.3570

JOB |

Energies

Energy Value Units
SCF Done: -1450.10337535 Eh
Zero-point correction 0.337421 Eh
Thermal correction to Energy 0.358660 Eh
Thermal correction to Enthalpy 0.359604 Eh
Thermal correction to Gibbs Free Energy 0.287638 Eh
Sum of electronic and zero-point Energies -1449.765954 Eh
Sum of electronic and thermal Energies -1449.744715 Eh
Sum of electronic and thermal Enthalpies -1449.743771 Eh
Sum of electronic and thermal Free Energies -1449.815737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9955 -0.2669 -0.0979 6.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9254 -146.6023 -148.7302 6.4448 6.8904 1.9057

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