GENERAL INFO

Title: 000239550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClO4
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: -1151.26843381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 -1.4743 0.2978 1.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7510 -99.5149 -96.3671 -1.6814 -4.0593 2.6031

JOB |

Energies

Energy Value Units
SCF Done: -1151.26843394 Eh
Zero-point correction 0.260820 Eh
Thermal correction to Energy 0.276907 Eh
Thermal correction to Enthalpy 0.277851 Eh
Thermal correction to Gibbs Free Energy 0.216052 Eh
Sum of electronic and zero-point Energies -1151.007614 Eh
Sum of electronic and thermal Energies -1150.991527 Eh
Sum of electronic and thermal Enthalpies -1150.990583 Eh
Sum of electronic and thermal Free Energies -1151.052382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5471 -1.1818 -0.7583 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7816 -92.7333 -98.3889 5.0125 -1.5183 -3.8742

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