GENERAL INFO

Title: 000191880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 1 O 4
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: -1167.25466010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0255 0.4706 3.4698 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8926 -87.0924 -97.5590 7.8344 12.2432 -8.0693

JOB |

Energies

Energy Value Units
SCF Done: -1167.25467241 Eh
Zero-point correction 0.245463 Eh
Thermal correction to Energy 0.264122 Eh
Thermal correction to Enthalpy 0.265066 Eh
Thermal correction to Gibbs Free Energy 0.195745 Eh
Sum of electronic and zero-point Energies -1167.009210 Eh
Sum of electronic and thermal Energies -1166.990550 Eh
Sum of electronic and thermal Enthalpies -1166.989606 Eh
Sum of electronic and thermal Free Energies -1167.058927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1449 1.0732 3.2571 4.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9510 -90.3614 -93.6424 10.3178 8.7878 -8.9076

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