GENERAL INFO

Title: 000106406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.63489954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8341 -3.3468 0.1763 3.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1635 -87.8235 -104.6549 4.0821 3.1850 -2.5785

JOB |

Energies

Energy Value Units
SCF Done: -1128.63493779 Eh
Zero-point correction 0.280015 Eh
Thermal correction to Energy 0.295450 Eh
Thermal correction to Enthalpy 0.296394 Eh
Thermal correction to Gibbs Free Energy 0.237309 Eh
Sum of electronic and zero-point Energies -1128.354923 Eh
Sum of electronic and thermal Energies -1128.339488 Eh
Sum of electronic and thermal Enthalpies -1128.338544 Eh
Sum of electronic and thermal Free Energies -1128.397629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5762 4.2494 -0.2235 4.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3074 -85.7994 -105.2835 -4.9846 -0.1554 -1.0558

Report data Creative Commons License
This HTML file Creative Commons License