GENERAL INFO

Title: 000153359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1473.53999994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5652 0.0024 0.0024 3.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7858 -109.8574 -106.2517 -0.0083 -0.0103 6.2221

JOB |

Energies

Energy Value Units
SCF Done: -1473.54000558 Eh
Zero-point correction 0.242368 Eh
Thermal correction to Energy 0.259016 Eh
Thermal correction to Enthalpy 0.259960 Eh
Thermal correction to Gibbs Free Energy 0.196463 Eh
Sum of electronic and zero-point Energies -1473.297638 Eh
Sum of electronic and thermal Energies -1473.280989 Eh
Sum of electronic and thermal Enthalpies -1473.280045 Eh
Sum of electronic and thermal Free Energies -1473.343542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5653 -0.0028 0.0008 3.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4183 -109.9629 -106.1463 0.0181 -0.0001 6.1906

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