GENERAL INFO

Title: 000096080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 1 O 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: -1704.95156120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0498 0.4547 1.5379 2.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7069 -141.1326 -126.0833 0.4461 3.6055 7.5809

JOB |

Energies

Energy Value Units
SCF Done: -1704.95157880 Eh
Zero-point correction 0.282722 Eh
Thermal correction to Energy 0.302966 Eh
Thermal correction to Enthalpy 0.303910 Eh
Thermal correction to Gibbs Free Energy 0.228692 Eh
Sum of electronic and zero-point Energies -1704.668857 Eh
Sum of electronic and thermal Energies -1704.648613 Eh
Sum of electronic and thermal Enthalpies -1704.647669 Eh
Sum of electronic and thermal Free Energies -1704.722886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0395 0.3133 -1.5867 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6996 -142.1692 -124.8306 0.1176 4.6633 -6.3030

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