GENERAL INFO

Title: 000100254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1315.88381112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9058 0.8438 3.2968 5.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2928 -115.1184 -122.1207 -8.4049 -8.2212 6.2288

JOB |

Energies

Energy Value Units
SCF Done: -1315.88373911 Eh
Zero-point correction 0.287478 Eh
Thermal correction to Energy 0.306514 Eh
Thermal correction to Enthalpy 0.307458 Eh
Thermal correction to Gibbs Free Energy 0.238756 Eh
Sum of electronic and zero-point Energies -1315.596261 Eh
Sum of electronic and thermal Energies -1315.577225 Eh
Sum of electronic and thermal Enthalpies -1315.576281 Eh
Sum of electronic and thermal Free Energies -1315.644983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0320 -1.2438 2.9629 5.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9884 -113.9107 -123.5185 -8.7068 8.5510 -5.3672

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