GENERAL INFO

Title: 000272507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl2N4
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: -1640.57763714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4851 -3.2385 2.0268 5.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2627 -114.6988 -122.0641 -1.5981 2.7150 -1.7971

JOB |

Energies

Energy Value Units
SCF Done: -1640.57774147 Eh
Zero-point correction 0.229972 Eh
Thermal correction to Energy 0.247028 Eh
Thermal correction to Enthalpy 0.247972 Eh
Thermal correction to Gibbs Free Energy 0.183240 Eh
Sum of electronic and zero-point Energies -1640.347769 Eh
Sum of electronic and thermal Energies -1640.330714 Eh
Sum of electronic and thermal Enthalpies -1640.329769 Eh
Sum of electronic and thermal Free Energies -1640.394502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3640 3.7680 -1.1116 5.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0335 -113.1653 -122.3047 0.2562 -2.0220 -0.1948

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