GENERAL INFO

Title: 000068216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 2 N 3 O 2
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: -1584.61452113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 -2.5153 -1.0223 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9260 -121.9304 -101.6838 0.7111 -7.5261 1.4866

JOB |

Energies

Energy Value Units
SCF Done: -1584.61446276 Eh
Zero-point correction 0.221925 Eh
Thermal correction to Energy 0.238916 Eh
Thermal correction to Enthalpy 0.239860 Eh
Thermal correction to Gibbs Free Energy 0.174326 Eh
Sum of electronic and zero-point Energies -1584.392538 Eh
Sum of electronic and thermal Energies -1584.375547 Eh
Sum of electronic and thermal Enthalpies -1584.374603 Eh
Sum of electronic and thermal Free Energies -1584.440136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6619 2.2652 -1.3497 2.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2329 -122.2247 -101.3993 -1.0221 6.4113 3.1374

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