GENERAL INFO

Title: 000099658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 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: -1353.94724894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0326 1.6590 -2.5223 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0795 -126.8750 -115.2579 -10.4345 0.2605 -6.0897

JOB |

Energies

Energy Value Units
SCF Done: -1353.94719324 Eh
Zero-point correction 0.294415 Eh
Thermal correction to Energy 0.314703 Eh
Thermal correction to Enthalpy 0.315647 Eh
Thermal correction to Gibbs Free Energy 0.240631 Eh
Sum of electronic and zero-point Energies -1353.652778 Eh
Sum of electronic and thermal Energies -1353.632490 Eh
Sum of electronic and thermal Enthalpies -1353.631546 Eh
Sum of electronic and thermal Free Energies -1353.706562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1539 1.6916 2.3460 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2268 -123.8023 -116.6227 7.9951 -2.0019 7.3518

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