GENERAL INFO

Title: 000188647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 1 O 2
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: -1000.97892795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.2107 2.6103 2.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6676 -88.7754 -84.8757 11.5359 -3.3536 3.7355

JOB |

Energies

Energy Value Units
SCF Done: -1000.97889406 Eh
Zero-point correction 0.253250 Eh
Thermal correction to Energy 0.267112 Eh
Thermal correction to Enthalpy 0.268056 Eh
Thermal correction to Gibbs Free Energy 0.213964 Eh
Sum of electronic and zero-point Energies -1000.725644 Eh
Sum of electronic and thermal Energies -1000.711782 Eh
Sum of electronic and thermal Enthalpies -1000.710838 Eh
Sum of electronic and thermal Free Energies -1000.764930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2027 0.5176 2.5590 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5240 -87.8408 -83.5812 11.7072 1.1047 -2.0605

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