GENERAL INFO

Title: 000203483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 4
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: -1259.68769000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1399 -1.0932 -1.4477 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4189 -111.3335 -122.3770 5.9988 5.2527 -0.0577

JOB |

Energies

Energy Value Units
SCF Done: -1259.68769440 Eh
Zero-point correction 0.297970 Eh
Thermal correction to Energy 0.315507 Eh
Thermal correction to Enthalpy 0.316451 Eh
Thermal correction to Gibbs Free Energy 0.251468 Eh
Sum of electronic and zero-point Energies -1259.389724 Eh
Sum of electronic and thermal Energies -1259.372188 Eh
Sum of electronic and thermal Enthalpies -1259.371243 Eh
Sum of electronic and thermal Free Energies -1259.436226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1427 1.0449 1.4826 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5502 -111.4614 -122.2927 -6.4810 -5.8335 0.2689

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