GENERAL INFO

Title: 000053828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 2 N 2 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: -1838.62973892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2825 1.4830 7.2035 8.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2426 -162.0775 -153.7486 -0.8768 -4.8419 1.9541

JOB |

Energies

Energy Value Units
SCF Done: -1838.62970885 Eh
Zero-point correction 0.352524 Eh
Thermal correction to Energy 0.377311 Eh
Thermal correction to Enthalpy 0.378256 Eh
Thermal correction to Gibbs Free Energy 0.290759 Eh
Sum of electronic and zero-point Energies -1838.277185 Eh
Sum of electronic and thermal Energies -1838.252398 Eh
Sum of electronic and thermal Enthalpies -1838.251453 Eh
Sum of electronic and thermal Free Energies -1838.338950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4466 -0.5004 -7.2624 8.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2251 -162.1300 -151.4492 -2.5235 -9.2411 2.7219

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