GENERAL INFO

Title: 000022762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1709.69640910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0019 -2.7405 2.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9784 -84.9742 -78.8155 -0.0025 0.0121 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -1709.69640271 Eh
Zero-point correction 0.218463 Eh
Thermal correction to Energy 0.232520 Eh
Thermal correction to Enthalpy 0.233464 Eh
Thermal correction to Gibbs Free Energy 0.175296 Eh
Sum of electronic and zero-point Energies -1709.477940 Eh
Sum of electronic and thermal Energies -1709.463882 Eh
Sum of electronic and thermal Enthalpies -1709.462938 Eh
Sum of electronic and thermal Free Energies -1709.521106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0040 3.3802 3.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9743 -84.9784 -78.0003 0.0022 0.0021 -0.0224

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