GENERAL INFO

Title: 000143982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -964.816158431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6363 0.1393 -0.2212 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5018 -94.9576 -86.7071 -1.5982 1.1887 -1.5912

JOB |

Energies

Energy Value Units
SCF Done: -964.816227851 Eh
Zero-point correction 0.260697 Eh
Thermal correction to Energy 0.275082 Eh
Thermal correction to Enthalpy 0.276026 Eh
Thermal correction to Gibbs Free Energy 0.219521 Eh
Sum of electronic and zero-point Energies -964.555531 Eh
Sum of electronic and thermal Energies -964.541146 Eh
Sum of electronic and thermal Enthalpies -964.540202 Eh
Sum of electronic and thermal Free Energies -964.596707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6459 0.1217 -0.0004 2.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1846 -95.2690 -86.2604 -1.2294 0.0039 0.0316

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