GENERAL INFO

Title: 000175931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 4 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: -1295.80005643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4020 -7.7002 -0.8962 8.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7924 -138.4796 -117.4414 2.6281 5.6418 -1.0954

JOB |

Energies

Energy Value Units
SCF Done: -1295.80001703 Eh
Zero-point correction 0.283072 Eh
Thermal correction to Energy 0.302713 Eh
Thermal correction to Enthalpy 0.303658 Eh
Thermal correction to Gibbs Free Energy 0.235103 Eh
Sum of electronic and zero-point Energies -1295.516945 Eh
Sum of electronic and thermal Energies -1295.497304 Eh
Sum of electronic and thermal Enthalpies -1295.496359 Eh
Sum of electronic and thermal Free Energies -1295.564914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8792 7.5142 -1.0539 8.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3878 -138.6036 -117.3819 1.6903 -6.1201 2.3350

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