GENERAL INFO

Title: 000145322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 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: -966.059641926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.9240 -0.0479 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8638 -91.9425 -96.0559 -0.0008 -0.0002 0.1961

JOB |

Energies

Energy Value Units
SCF Done: -966.059641885 Eh
Zero-point correction 0.282248 Eh
Thermal correction to Energy 0.298792 Eh
Thermal correction to Enthalpy 0.299736 Eh
Thermal correction to Gibbs Free Energy 0.236578 Eh
Sum of electronic and zero-point Energies -965.777394 Eh
Sum of electronic and thermal Energies -965.760850 Eh
Sum of electronic and thermal Enthalpies -965.759906 Eh
Sum of electronic and thermal Free Energies -965.823064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.9240 -0.0474 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8638 -91.0841 -96.0561 -0.0011 0.0001 -0.2028

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