GENERAL INFO

Title: 000035238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -2105.94133527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6522 -3.9250 2.4043 4.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8346 -144.9930 -133.3800 -11.1782 13.1332 -1.8627

JOB |

Energies

Energy Value Units
SCF Done: -2105.94128531 Eh
Zero-point correction 0.328811 Eh
Thermal correction to Energy 0.352246 Eh
Thermal correction to Enthalpy 0.353190 Eh
Thermal correction to Gibbs Free Energy 0.268175 Eh
Sum of electronic and zero-point Energies -2105.612474 Eh
Sum of electronic and thermal Energies -2105.589039 Eh
Sum of electronic and thermal Enthalpies -2105.588095 Eh
Sum of electronic and thermal Free Energies -2105.673110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2248 4.0928 2.1928 4.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7043 -139.0640 -133.1569 -11.2695 -11.4282 4.8696

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