GENERAL INFO

Title: 000198521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 3 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: -1967.77929198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4552 -2.9621 1.4633 6.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0636 -120.0498 -114.1593 -10.5964 0.2347 -6.1069

JOB |

Energies

Energy Value Units
SCF Done: -1967.77910388 Eh
Zero-point correction 0.198875 Eh
Thermal correction to Energy 0.216225 Eh
Thermal correction to Enthalpy 0.217170 Eh
Thermal correction to Gibbs Free Energy 0.148517 Eh
Sum of electronic and zero-point Energies -1967.580229 Eh
Sum of electronic and thermal Energies -1967.562879 Eh
Sum of electronic and thermal Enthalpies -1967.561934 Eh
Sum of electronic and thermal Free Energies -1967.630587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8757 4.0638 0.6063 6.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7546 -115.2526 -115.5222 -11.5648 2.6406 5.1026

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