GENERAL INFO

Title: 000125009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 7
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: -1730.34403003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 2.4270 1.5824 2.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7201 -141.3685 -133.7195 -7.8488 15.3322 -7.8304

JOB |

Energies

Energy Value Units
SCF Done: -1730.34399834 Eh
Zero-point correction 0.268656 Eh
Thermal correction to Energy 0.288446 Eh
Thermal correction to Enthalpy 0.289390 Eh
Thermal correction to Gibbs Free Energy 0.216460 Eh
Sum of electronic and zero-point Energies -1730.075343 Eh
Sum of electronic and thermal Energies -1730.055552 Eh
Sum of electronic and thermal Enthalpies -1730.054608 Eh
Sum of electronic and thermal Free Energies -1730.127538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0179 2.3797 1.3069 2.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0511 -147.2324 -129.9748 -3.4939 15.7223 -2.4859

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