GENERAL INFO

Title: 000066461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 2 N 3 O 1
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: -1702.04856422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7603 -2.9485 -0.7266 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3462 -140.9850 -129.2967 7.3902 3.5589 -6.0028

JOB |

Energies

Energy Value Units
SCF Done: -1702.04857395 Eh
Zero-point correction 0.287877 Eh
Thermal correction to Energy 0.308339 Eh
Thermal correction to Enthalpy 0.309283 Eh
Thermal correction to Gibbs Free Energy 0.235605 Eh
Sum of electronic and zero-point Energies -1701.760697 Eh
Sum of electronic and thermal Energies -1701.740235 Eh
Sum of electronic and thermal Enthalpies -1701.739291 Eh
Sum of electronic and thermal Free Energies -1701.812969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2173 -1.1031 0.8696 3.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2977 -143.9645 -132.8614 -0.4673 -0.7308 10.1068

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