GENERAL INFO

Title: 000094502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -927.038157122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8323 1.2912 0.0290 4.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2863 -86.2732 -81.3656 4.3134 0.0815 -0.0699

JOB |

Energies

Energy Value Units
SCF Done: -927.038164413 Eh
Zero-point correction 0.268266 Eh
Thermal correction to Energy 0.284002 Eh
Thermal correction to Enthalpy 0.284946 Eh
Thermal correction to Gibbs Free Energy 0.223220 Eh
Sum of electronic and zero-point Energies -926.769898 Eh
Sum of electronic and thermal Energies -926.754163 Eh
Sum of electronic and thermal Enthalpies -926.753218 Eh
Sum of electronic and thermal Free Energies -926.814945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7755 -1.4487 -0.0115 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0053 -86.9065 -81.3648 -5.0446 -0.0420 -0.0048

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