GENERAL INFO

Title: 000097523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 5
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: -1772.02029378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4763 2.2201 -0.5113 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2842 -128.4852 -142.2446 7.5694 0.4718 -4.3285

JOB |

Energies

Energy Value Units
SCF Done: -1772.02029501 Eh
Zero-point correction 0.258747 Eh
Thermal correction to Energy 0.278682 Eh
Thermal correction to Enthalpy 0.279627 Eh
Thermal correction to Gibbs Free Energy 0.207648 Eh
Sum of electronic and zero-point Energies -1771.761548 Eh
Sum of electronic and thermal Energies -1771.741613 Eh
Sum of electronic and thermal Enthalpies -1771.740668 Eh
Sum of electronic and thermal Free Energies -1771.812647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5068 2.1531 0.7235 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3162 -128.6246 -142.2708 8.3791 4.9474 4.1825

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