GENERAL INFO

Title: 000115704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 3 N 1
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: -1748.61316619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2102 1.9077 1.5256 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4262 -118.9187 -92.4529 4.4043 -2.3838 -1.4879

JOB |

Energies

Energy Value Units
SCF Done: -1748.61314718 Eh
Zero-point correction 0.231626 Eh
Thermal correction to Energy 0.247122 Eh
Thermal correction to Enthalpy 0.248067 Eh
Thermal correction to Gibbs Free Energy 0.185192 Eh
Sum of electronic and zero-point Energies -1748.381521 Eh
Sum of electronic and thermal Energies -1748.366025 Eh
Sum of electronic and thermal Enthalpies -1748.365081 Eh
Sum of electronic and thermal Free Energies -1748.427955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4318 -3.0308 1.2178 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6566 -101.0811 -91.7613 6.2149 0.5140 1.3765

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