GENERAL INFO

Title: 000032653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1948.93456965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5626 4.9654 0.0149 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6728 -117.2660 -115.6825 7.5922 0.0492 -0.8819

JOB |

Energies

Energy Value Units
SCF Done: -1948.93458395 Eh
Zero-point correction 0.217053 Eh
Thermal correction to Energy 0.235144 Eh
Thermal correction to Enthalpy 0.236088 Eh
Thermal correction to Gibbs Free Energy 0.166535 Eh
Sum of electronic and zero-point Energies -1948.717531 Eh
Sum of electronic and thermal Energies -1948.699440 Eh
Sum of electronic and thermal Enthalpies -1948.698495 Eh
Sum of electronic and thermal Free Energies -1948.768049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3083 5.0352 -0.1769 5.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7754 -111.5479 -115.6387 8.3763 -0.1124 -0.6175

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