GENERAL INFO

Title: 000026620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -924.605295919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0961 -2.8930 1.4712 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9378 -82.2604 -80.8748 9.8683 -4.0484 -0.0953

JOB |

Energies

Energy Value Units
SCF Done: -924.605321809 Eh
Zero-point correction 0.222331 Eh
Thermal correction to Energy 0.237137 Eh
Thermal correction to Enthalpy 0.238081 Eh
Thermal correction to Gibbs Free Energy 0.179372 Eh
Sum of electronic and zero-point Energies -924.382991 Eh
Sum of electronic and thermal Energies -924.368185 Eh
Sum of electronic and thermal Enthalpies -924.367241 Eh
Sum of electronic and thermal Free Energies -924.425950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3814 2.7031 -0.9034 5.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9300 -79.3204 -80.8562 -9.0355 1.8820 -0.8586

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