GENERAL INFO

Title: 000181315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106240
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: -783.801840887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0761 -0.0273 0.0283 0.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1348 -130.2459 -130.2908 -0.2926 -0.6073 0.4903

JOB |

Energies

Energy Value Units
SCF Done: -783.801855559 Eh
Zero-point correction 0.535956 Eh
Thermal correction to Energy 0.558821 Eh
Thermal correction to Enthalpy 0.559766 Eh
Thermal correction to Gibbs Free Energy 0.486747 Eh
Sum of electronic and zero-point Energies -783.265900 Eh
Sum of electronic and thermal Energies -783.243034 Eh
Sum of electronic and thermal Enthalpies -783.242090 Eh
Sum of electronic and thermal Free Energies -783.315109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 -0.0265 0.0270 0.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1351 -130.2831 -130.2539 -0.2922 -0.6179 0.4787

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