GENERAL INFO

Title: 000292272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl3N4O
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: -2100.16151356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3415 0.6595 0.9333 5.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6378 -132.2184 -145.5151 10.7002 17.2834 -5.4265

JOB |

Energies

Energy Value Units
SCF Done: -2100.16148198 Eh
Zero-point correction 0.234008 Eh
Thermal correction to Energy 0.253993 Eh
Thermal correction to Enthalpy 0.254937 Eh
Thermal correction to Gibbs Free Energy 0.181144 Eh
Sum of electronic and zero-point Energies -2099.927474 Eh
Sum of electronic and thermal Energies -2099.907489 Eh
Sum of electronic and thermal Enthalpies -2099.906545 Eh
Sum of electronic and thermal Free Energies -2099.980338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4072 0.7353 -0.2242 5.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0525 -142.8193 -131.3707 15.6508 -14.2590 5.3544

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