GENERAL INFO

Title: 000019397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 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: -1549.63889642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5837 -0.2909 4.1085 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5615 -131.6127 -110.5694 1.8119 7.6011 4.7347

JOB |

Energies

Energy Value Units
SCF Done: -1549.63893527 Eh
Zero-point correction 0.254119 Eh
Thermal correction to Energy 0.270810 Eh
Thermal correction to Enthalpy 0.271754 Eh
Thermal correction to Gibbs Free Energy 0.206240 Eh
Sum of electronic and zero-point Energies -1549.384816 Eh
Sum of electronic and thermal Energies -1549.368125 Eh
Sum of electronic and thermal Enthalpies -1549.367181 Eh
Sum of electronic and thermal Free Energies -1549.432695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 2.4095 3.1488 4.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3981 -129.7532 -111.0100 -1.5098 -4.8786 8.2184

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