GENERAL INFO

Title: 000032650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 3 N 4
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: -1988.18519287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4609 -3.0000 0.1346 5.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6860 -124.5799 -121.9575 6.3587 -0.0685 0.3114

JOB |

Energies

Energy Value Units
SCF Done: -1988.18512552 Eh
Zero-point correction 0.244887 Eh
Thermal correction to Energy 0.264429 Eh
Thermal correction to Enthalpy 0.265373 Eh
Thermal correction to Gibbs Free Energy 0.192146 Eh
Sum of electronic and zero-point Energies -1987.940239 Eh
Sum of electronic and thermal Energies -1987.920696 Eh
Sum of electronic and thermal Enthalpies -1987.919752 Eh
Sum of electronic and thermal Free Energies -1987.992980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7568 2.5080 -0.0791 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9355 -121.2602 -121.9503 4.7648 -0.1754 0.0480

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