GENERAL INFO

Title: 000128948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 3 N 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: -1763.44572961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2123 -0.0507 -0.3472 1.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1160 -103.5294 -92.3525 -8.0549 -3.3135 -1.8095

JOB |

Energies

Energy Value Units
SCF Done: -1763.44570720 Eh
Zero-point correction 0.198599 Eh
Thermal correction to Energy 0.213295 Eh
Thermal correction to Enthalpy 0.214239 Eh
Thermal correction to Gibbs Free Energy 0.152870 Eh
Sum of electronic and zero-point Energies -1763.247108 Eh
Sum of electronic and thermal Energies -1763.232412 Eh
Sum of electronic and thermal Enthalpies -1763.231468 Eh
Sum of electronic and thermal Free Energies -1763.292837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2008 -0.1282 0.3673 1.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5130 -102.1178 -92.3537 6.8025 -3.6656 1.9116

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