GENERAL INFO

Title: 000020768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 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: -1012.92604448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2919 0.2802 0.2800 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1908 -89.5999 -88.0346 -3.0394 1.3703 2.9510

JOB |

Energies

Energy Value Units
SCF Done: -1012.92605246 Eh
Zero-point correction 0.226426 Eh
Thermal correction to Energy 0.241250 Eh
Thermal correction to Enthalpy 0.242194 Eh
Thermal correction to Gibbs Free Energy 0.183009 Eh
Sum of electronic and zero-point Energies -1012.699627 Eh
Sum of electronic and thermal Energies -1012.684802 Eh
Sum of electronic and thermal Enthalpies -1012.683858 Eh
Sum of electronic and thermal Free Energies -1012.743044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2640 -0.4436 -0.2985 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6524 -90.8637 -87.1712 0.8984 -0.0475 2.5735

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