GENERAL INFO

Title: 000220957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31Cl
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: -1049.34269157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8369 1.1117 -2.3423 2.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3565 -111.1379 -117.2773 0.2987 -1.4557 3.2673

JOB |

Energies

Energy Value Units
SCF Done: -1049.34270065 Eh
Zero-point correction 0.427245 Eh
Thermal correction to Energy 0.449458 Eh
Thermal correction to Enthalpy 0.450402 Eh
Thermal correction to Gibbs Free Energy 0.373222 Eh
Sum of electronic and zero-point Energies -1048.915455 Eh
Sum of electronic and thermal Energies -1048.893243 Eh
Sum of electronic and thermal Enthalpies -1048.892299 Eh
Sum of electronic and thermal Free Energies -1048.969479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8636 -1.1937 -2.2916 2.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3158 -111.2502 -116.4970 0.2908 1.3345 -3.2143

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