GENERAL INFO

Title: 000183322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113413
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: -1316.21539609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6911 -5.0038 -2.4276 5.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0540 -142.3563 -130.6338 -14.4841 -5.0008 -6.0541

JOB |

Energies

Energy Value Units
SCF Done: -1316.21542363 Eh
Zero-point correction 0.333440 Eh
Thermal correction to Energy 0.354483 Eh
Thermal correction to Enthalpy 0.355427 Eh
Thermal correction to Gibbs Free Energy 0.280380 Eh
Sum of electronic and zero-point Energies -1315.881984 Eh
Sum of electronic and thermal Energies -1315.860941 Eh
Sum of electronic and thermal Enthalpies -1315.859996 Eh
Sum of electronic and thermal Free Energies -1315.935044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6624 -5.5344 -0.6381 5.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3479 -142.3951 -128.6169 13.1913 4.3527 -3.6156

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