GENERAL INFO

Title: 000247093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClN3O3
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: -1354.90150212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4095 -6.9206 0.0117 8.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1587 -126.0134 -124.1060 11.5791 -1.5703 4.9464

JOB |

Energies

Energy Value Units
SCF Done: -1354.90151379 Eh
Zero-point correction 0.298914 Eh
Thermal correction to Energy 0.320853 Eh
Thermal correction to Enthalpy 0.321798 Eh
Thermal correction to Gibbs Free Energy 0.243952 Eh
Sum of electronic and zero-point Energies -1354.602600 Eh
Sum of electronic and thermal Energies -1354.580660 Eh
Sum of electronic and thermal Enthalpies -1354.579716 Eh
Sum of electronic and thermal Free Energies -1354.657562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3968 6.9026 0.6014 8.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3149 -127.1395 -123.1285 -13.2876 0.4457 4.0231

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