GENERAL INFO

Title: 000209383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 5
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: -1278.16142159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7490 0.6560 0.7551 6.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7342 -124.1283 -116.2471 7.0579 -3.9463 -7.5185

JOB |

Energies

Energy Value Units
SCF Done: -1278.16146715 Eh
Zero-point correction 0.328708 Eh
Thermal correction to Energy 0.348426 Eh
Thermal correction to Enthalpy 0.349370 Eh
Thermal correction to Gibbs Free Energy 0.278630 Eh
Sum of electronic and zero-point Energies -1277.832759 Eh
Sum of electronic and thermal Energies -1277.813042 Eh
Sum of electronic and thermal Enthalpies -1277.812097 Eh
Sum of electronic and thermal Free Energies -1277.882837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7730 -0.2663 -0.7779 6.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0608 -111.7203 -128.1086 -7.4737 1.9012 1.3681

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