GENERAL INFO

Title: 000234750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2NO3
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: -1706.07661596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 0.8269 1.0133 3.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4531 -143.2550 -120.5884 -0.3552 -5.3786 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -1706.07663668 Eh
Zero-point correction 0.301423 Eh
Thermal correction to Energy 0.323037 Eh
Thermal correction to Enthalpy 0.323981 Eh
Thermal correction to Gibbs Free Energy 0.248258 Eh
Sum of electronic and zero-point Energies -1705.775213 Eh
Sum of electronic and thermal Energies -1705.753600 Eh
Sum of electronic and thermal Enthalpies -1705.752656 Eh
Sum of electronic and thermal Free Energies -1705.828378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6046 -0.9633 1.0284 3.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8761 -142.8154 -121.3330 -0.9470 6.1829 2.6035

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