GENERAL INFO

Title: 000101444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 2 N 2
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: -1534.77607970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6247 -0.3439 -0.4888 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6689 -109.3851 -119.5288 19.8657 3.2245 -1.6984

JOB |

Energies

Energy Value Units
SCF Done: -1534.77607123 Eh
Zero-point correction 0.288174 Eh
Thermal correction to Energy 0.305281 Eh
Thermal correction to Enthalpy 0.306225 Eh
Thermal correction to Gibbs Free Energy 0.240214 Eh
Sum of electronic and zero-point Energies -1534.487898 Eh
Sum of electronic and thermal Energies -1534.470790 Eh
Sum of electronic and thermal Enthalpies -1534.469846 Eh
Sum of electronic and thermal Free Energies -1534.535857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6021 -0.4189 0.5061 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9829 -106.8472 -119.6845 -16.2490 4.6882 0.7682

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