GENERAL INFO

Title: 000032656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19428
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: -1988.18564107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7075 5.1058 0.2899 5.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8637 -120.6523 -122.5974 -11.2227 0.4497 -1.5542

JOB |

Energies

Energy Value Units
SCF Done: -1988.18563011 Eh
Zero-point correction 0.244926 Eh
Thermal correction to Energy 0.264419 Eh
Thermal correction to Enthalpy 0.265363 Eh
Thermal correction to Gibbs Free Energy 0.192647 Eh
Sum of electronic and zero-point Energies -1987.940704 Eh
Sum of electronic and thermal Energies -1987.921211 Eh
Sum of electronic and thermal Enthalpies -1987.920267 Eh
Sum of electronic and thermal Free Energies -1987.992983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5042 5.1371 0.0946 5.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9335 -115.5778 -122.3922 10.7975 1.0660 1.1473

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