GENERAL INFO

Title: 000041260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -783.825179874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0490 -0.0427 -0.0165 0.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6767 -129.6870 -130.3282 -0.1281 1.1417 0.0854

JOB |

Energies

Energy Value Units
SCF Done: -783.825073729 Eh
Zero-point correction 0.535892 Eh
Thermal correction to Energy 0.558613 Eh
Thermal correction to Enthalpy 0.559557 Eh
Thermal correction to Gibbs Free Energy 0.482660 Eh
Sum of electronic and zero-point Energies -783.289181 Eh
Sum of electronic and thermal Energies -783.266461 Eh
Sum of electronic and thermal Enthalpies -783.265517 Eh
Sum of electronic and thermal Free Energies -783.342414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 0.0441 0.0143 0.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6681 -129.6782 -130.3388 0.0407 -1.1484 0.0335

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