GENERAL INFO

Title: 000230334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2N3O
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: -1664.04195196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0092 1.3713 -3.2524 7.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5201 -136.6779 -121.3673 -8.1092 -6.2476 -1.5679

JOB |

Energies

Energy Value Units
SCF Done: -1664.04194059 Eh
Zero-point correction 0.284362 Eh
Thermal correction to Energy 0.303481 Eh
Thermal correction to Enthalpy 0.304425 Eh
Thermal correction to Gibbs Free Energy 0.235160 Eh
Sum of electronic and zero-point Energies -1663.757579 Eh
Sum of electronic and thermal Energies -1663.738460 Eh
Sum of electronic and thermal Enthalpies -1663.737515 Eh
Sum of electronic and thermal Free Energies -1663.806781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9453 1.7580 3.2054 7.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6259 -134.7980 -120.9708 8.2636 -3.7722 -3.0858

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