GENERAL INFO

Title: 000025295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1244.83742119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3248 0.3528 -0.3213 4.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7439 -119.2838 -125.2992 6.8318 -5.0849 6.3020

JOB |

Energies

Energy Value Units
SCF Done: -1244.83736896 Eh
Zero-point correction 0.328332 Eh
Thermal correction to Energy 0.348129 Eh
Thermal correction to Enthalpy 0.349074 Eh
Thermal correction to Gibbs Free Energy 0.275953 Eh
Sum of electronic and zero-point Energies -1244.509037 Eh
Sum of electronic and thermal Energies -1244.489239 Eh
Sum of electronic and thermal Enthalpies -1244.488295 Eh
Sum of electronic and thermal Free Energies -1244.561416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1763 -1.2124 0.1294 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3489 -117.5959 -125.7713 -3.1562 6.3999 5.4752

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