GENERAL INFO

Title: 000183325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113419
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: -1316.20895937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8124 -3.5505 -3.2267 5.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6424 -131.6078 -129.9353 -16.2055 -10.2504 -4.0208

JOB |

Energies

Energy Value Units
SCF Done: -1316.20899278 Eh
Zero-point correction 0.333184 Eh
Thermal correction to Energy 0.354402 Eh
Thermal correction to Enthalpy 0.355347 Eh
Thermal correction to Gibbs Free Energy 0.280057 Eh
Sum of electronic and zero-point Energies -1315.875808 Eh
Sum of electronic and thermal Energies -1315.854590 Eh
Sum of electronic and thermal Enthalpies -1315.853646 Eh
Sum of electronic and thermal Free Energies -1315.928936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0320 -5.1544 0.4739 5.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3537 -138.5713 -126.4956 15.3886 1.9896 -0.8120

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