GENERAL INFO

Title: 000088323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 6 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: -1714.44793741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1277 -5.5056 -0.6191 5.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1987 -179.5751 -174.0931 -5.8260 -5.4277 -0.9397

JOB |

Energies

Energy Value Units
SCF Done: -1714.44787489 Eh
Zero-point correction 0.434004 Eh
Thermal correction to Energy 0.461412 Eh
Thermal correction to Enthalpy 0.462356 Eh
Thermal correction to Gibbs Free Energy 0.371687 Eh
Sum of electronic and zero-point Energies -1714.013871 Eh
Sum of electronic and thermal Energies -1713.986463 Eh
Sum of electronic and thermal Enthalpies -1713.985519 Eh
Sum of electronic and thermal Free Energies -1714.076188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2487 -5.5311 -0.2391 5.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8051 -177.6772 -173.9040 -2.5605 -4.7859 0.2873

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