GENERAL INFO

Title: 000069643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -1957.98566959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3889 -2.1802 -1.3037 2.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3693 -106.0454 -110.7582 24.1110 -6.4238 -9.9142

JOB |

Energies

Energy Value Units
SCF Done: -1957.98561793 Eh
Zero-point correction 0.255129 Eh
Thermal correction to Energy 0.273929 Eh
Thermal correction to Enthalpy 0.274874 Eh
Thermal correction to Gibbs Free Energy 0.202205 Eh
Sum of electronic and zero-point Energies -1957.730489 Eh
Sum of electronic and thermal Energies -1957.711688 Eh
Sum of electronic and thermal Enthalpies -1957.710744 Eh
Sum of electronic and thermal Free Energies -1957.783413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 2.4157 -0.9819 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2116 -105.0086 -107.6176 21.1581 7.1759 11.7768

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