GENERAL INFO

Title: 000111625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -1240.81869246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3663 2.3220 -1.1574 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2581 -145.3656 -137.3875 11.9681 -3.9885 7.7140

JOB |

Energies

Energy Value Units
SCF Done: -1240.81856963 Eh
Zero-point correction 0.478580 Eh
Thermal correction to Energy 0.502607 Eh
Thermal correction to Enthalpy 0.503551 Eh
Thermal correction to Gibbs Free Energy 0.421390 Eh
Sum of electronic and zero-point Energies -1240.339989 Eh
Sum of electronic and thermal Energies -1240.315963 Eh
Sum of electronic and thermal Enthalpies -1240.315019 Eh
Sum of electronic and thermal Free Energies -1240.397180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4474 -2.4768 -0.7295 2.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0310 -145.9956 -134.9428 12.5654 1.9570 -5.6165

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