GENERAL INFO

Title: 000105379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34
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: -781.432898747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4665 -0.6940 0.2145 0.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8194 -121.3112 -129.2863 -5.4218 -2.5460 -1.8871

JOB |

Energies

Energy Value Units
SCF Done: -781.432908408 Eh
Zero-point correction 0.487776 Eh
Thermal correction to Energy 0.512265 Eh
Thermal correction to Enthalpy 0.513210 Eh
Thermal correction to Gibbs Free Energy 0.430415 Eh
Sum of electronic and zero-point Energies -780.945133 Eh
Sum of electronic and thermal Energies -780.920643 Eh
Sum of electronic and thermal Enthalpies -780.919699 Eh
Sum of electronic and thermal Free Energies -781.002493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 0.6931 0.2251 0.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1000 -121.4389 -129.2218 -5.7322 2.3872 1.9454

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