GENERAL INFO

Title: 000047325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 N 3
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: -1703.01091257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6527 0.0052 0.0619 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5340 -141.9118 -129.0427 0.4503 1.8690 16.8187

JOB |

Energies

Energy Value Units
SCF Done: -1703.01082528 Eh
Zero-point correction 0.297517 Eh
Thermal correction to Energy 0.317396 Eh
Thermal correction to Enthalpy 0.318340 Eh
Thermal correction to Gibbs Free Energy 0.244582 Eh
Sum of electronic and zero-point Energies -1702.713309 Eh
Sum of electronic and thermal Energies -1702.693430 Eh
Sum of electronic and thermal Enthalpies -1702.692486 Eh
Sum of electronic and thermal Free Energies -1702.766244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6533 -0.0400 -0.0390 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1785 -137.1503 -133.8157 -1.0596 -1.4288 17.9410

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