GENERAL INFO

Title: 000041235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 38
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: -859.901667313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 -0.0586 -0.3340 0.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8151 -138.0967 -140.7809 0.9447 -1.1367 1.5027

JOB |

Energies

Energy Value Units
SCF Done: -859.901611736 Eh
Zero-point correction 0.549456 Eh
Thermal correction to Energy 0.572863 Eh
Thermal correction to Enthalpy 0.573807 Eh
Thermal correction to Gibbs Free Energy 0.491549 Eh
Sum of electronic and zero-point Energies -859.352156 Eh
Sum of electronic and thermal Energies -859.328749 Eh
Sum of electronic and thermal Enthalpies -859.327805 Eh
Sum of electronic and thermal Free Energies -859.410063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2844 -0.0493 -0.3351 0.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8877 -138.0330 -140.7888 0.8863 -1.1832 1.4594

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