GENERAL INFO

Title: 000019897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1389.90577182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2882 4.1103 -0.4967 4.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8462 -143.2888 -138.2224 -6.9916 -4.0862 -1.4455

JOB |

Energies

Energy Value Units
SCF Done: -1389.90573060 Eh
Zero-point correction 0.299807 Eh
Thermal correction to Energy 0.320374 Eh
Thermal correction to Enthalpy 0.321318 Eh
Thermal correction to Gibbs Free Energy 0.247871 Eh
Sum of electronic and zero-point Energies -1389.605923 Eh
Sum of electronic and thermal Energies -1389.585356 Eh
Sum of electronic and thermal Enthalpies -1389.584412 Eh
Sum of electronic and thermal Free Energies -1389.657860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5459 -3.9863 0.0186 4.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2704 -140.1957 -138.8055 -7.0007 4.6055 1.8345

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