GENERAL INFO

Title: 000042005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 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: -1204.64327058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3907 0.2953 1.6165 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3808 -119.1947 -124.8776 -18.6619 5.6522 7.4794

JOB |

Energies

Energy Value Units
SCF Done: -1204.64321078 Eh
Zero-point correction 0.290373 Eh
Thermal correction to Energy 0.310025 Eh
Thermal correction to Enthalpy 0.310969 Eh
Thermal correction to Gibbs Free Energy 0.239757 Eh
Sum of electronic and zero-point Energies -1204.352838 Eh
Sum of electronic and thermal Energies -1204.333186 Eh
Sum of electronic and thermal Enthalpies -1204.332242 Eh
Sum of electronic and thermal Free Energies -1204.403453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3585 -0.3068 -1.6996 4.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9149 -129.2375 -119.8580 17.5280 1.7325 6.6744

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