GENERAL INFO

Title: 000276677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN4O3
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: -1561.25415367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9406 -3.3685 -0.4101 7.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5938 -152.8417 -154.4934 3.8572 1.7923 -2.8557

JOB |

Energies

Energy Value Units
SCF Done: -1561.25414652 Eh
Zero-point correction 0.318310 Eh
Thermal correction to Energy 0.342087 Eh
Thermal correction to Enthalpy 0.343031 Eh
Thermal correction to Gibbs Free Energy 0.260403 Eh
Sum of electronic and zero-point Energies -1560.935837 Eh
Sum of electronic and thermal Energies -1560.912060 Eh
Sum of electronic and thermal Enthalpies -1560.911115 Eh
Sum of electronic and thermal Free Energies -1560.993744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0025 3.2221 0.5200 7.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7789 -152.8759 -154.5343 -5.6653 -1.8430 -2.9504

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