GENERAL INFO

Title: 000183323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1316.21757469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1958 4.8879 1.0940 5.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8517 -138.1877 -129.5579 -0.1690 1.7381 -6.9862

JOB |

Energies

Energy Value Units
SCF Done: -1316.21759106 Eh
Zero-point correction 0.332479 Eh
Thermal correction to Energy 0.352622 Eh
Thermal correction to Enthalpy 0.353566 Eh
Thermal correction to Gibbs Free Energy 0.283047 Eh
Sum of electronic and zero-point Energies -1315.885112 Eh
Sum of electronic and thermal Energies -1315.864969 Eh
Sum of electronic and thermal Enthalpies -1315.864025 Eh
Sum of electronic and thermal Free Energies -1315.934544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7061 -5.0794 0.4646 5.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3654 -139.2571 -126.4769 -2.3614 -2.0067 -2.3791

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