GENERAL INFO

Title: 000192049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 N 1 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: -1555.83348479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2308 0.4688 2.3225 4.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7165 -115.8409 -117.1218 -2.1861 8.7660 -0.8525

JOB |

Energies

Energy Value Units
SCF Done: -1555.83342731 Eh
Zero-point correction 0.292340 Eh
Thermal correction to Energy 0.311707 Eh
Thermal correction to Enthalpy 0.312651 Eh
Thermal correction to Gibbs Free Energy 0.243588 Eh
Sum of electronic and zero-point Energies -1555.541087 Eh
Sum of electronic and thermal Energies -1555.521721 Eh
Sum of electronic and thermal Enthalpies -1555.520776 Eh
Sum of electronic and thermal Free Energies -1555.589839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7541 -0.4002 -1.3396 4.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6681 -116.4385 -112.6155 4.8289 3.2659 1.2480

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