GENERAL INFO

Title: 000034988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Cl 3 N 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: -2027.43255403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6589 0.0452 -0.3823 5.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5484 -122.5637 -128.0960 -3.4167 -1.9109 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -2027.43251226 Eh
Zero-point correction 0.272063 Eh
Thermal correction to Energy 0.293150 Eh
Thermal correction to Enthalpy 0.294094 Eh
Thermal correction to Gibbs Free Energy 0.218106 Eh
Sum of electronic and zero-point Energies -2027.160449 Eh
Sum of electronic and thermal Energies -2027.139362 Eh
Sum of electronic and thermal Enthalpies -2027.138418 Eh
Sum of electronic and thermal Free Energies -2027.214407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6583 0.2600 -0.3020 5.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7247 -122.3760 -128.0139 -2.4428 -1.3270 0.2532

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