GENERAL INFO

Title: 000032686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19388
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: -1948.93409525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8387 -2.5352 -0.0842 5.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1394 -116.1595 -115.4063 6.5931 0.0224 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1948.93417761 Eh
Zero-point correction 0.216609 Eh
Thermal correction to Energy 0.234856 Eh
Thermal correction to Enthalpy 0.235801 Eh
Thermal correction to Gibbs Free Energy 0.165619 Eh
Sum of electronic and zero-point Energies -1948.717568 Eh
Sum of electronic and thermal Energies -1948.699321 Eh
Sum of electronic and thermal Enthalpies -1948.698377 Eh
Sum of electronic and thermal Free Energies -1948.768558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0894 1.9810 -0.1213 5.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2753 -113.1886 -115.4069 4.2661 0.0257 0.0222

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