GENERAL INFO

Title: 000018516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 4 O 3
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: -1523.06243517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4033 -2.0987 -0.5960 12.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2200 -138.0172 -149.0175 -8.7117 -4.8931 -4.2974

JOB |

Energies

Energy Value Units
SCF Done: -1523.06242834 Eh
Zero-point correction 0.310365 Eh
Thermal correction to Energy 0.332677 Eh
Thermal correction to Enthalpy 0.333621 Eh
Thermal correction to Gibbs Free Energy 0.256913 Eh
Sum of electronic and zero-point Energies -1522.752063 Eh
Sum of electronic and thermal Energies -1522.729752 Eh
Sum of electronic and thermal Enthalpies -1522.728807 Eh
Sum of electronic and thermal Free Energies -1522.805515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4752 -1.6062 0.6188 12.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0663 -137.8264 -149.4961 12.3177 -4.7789 4.0120

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