GENERAL INFO

Title: 000087761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 3 O 3
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: -1879.49004130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8910 -1.2467 -3.9471 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6083 -90.8996 -98.1559 -1.4741 -6.0152 10.9896

JOB |

Energies

Energy Value Units
SCF Done: -1879.49003500 Eh
Zero-point correction 0.199075 Eh
Thermal correction to Energy 0.215074 Eh
Thermal correction to Enthalpy 0.216018 Eh
Thermal correction to Gibbs Free Energy 0.150290 Eh
Sum of electronic and zero-point Energies -1879.290960 Eh
Sum of electronic and thermal Energies -1879.274961 Eh
Sum of electronic and thermal Enthalpies -1879.274017 Eh
Sum of electronic and thermal Free Energies -1879.339745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7584 1.2955 -3.9923 4.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4161 -91.2326 -95.6144 -0.5045 6.2317 -11.6260

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