GENERAL INFO

Title: 000201918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26
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: -776.652939818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7791 0.0806 0.0171 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9615 -123.3031 -117.0479 4.3335 2.4358 -6.1703

JOB |

Energies

Energy Value Units
SCF Done: -776.652850265 Eh
Zero-point correction 0.400599 Eh
Thermal correction to Energy 0.420424 Eh
Thermal correction to Enthalpy 0.421368 Eh
Thermal correction to Gibbs Free Energy 0.347634 Eh
Sum of electronic and zero-point Energies -776.252251 Eh
Sum of electronic and thermal Energies -776.232427 Eh
Sum of electronic and thermal Enthalpies -776.231483 Eh
Sum of electronic and thermal Free Energies -776.305216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7781 -0.0771 0.0367 0.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6054 -120.0571 -120.2587 3.6319 -3.4115 6.9005

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