GENERAL INFO

Title: 000138574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71991
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: -776.649182726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5751 -0.0051 0.0001 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4927 -120.0172 -120.2542 -0.0478 -0.0001 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -776.649181913 Eh
Zero-point correction 0.398423 Eh
Thermal correction to Energy 0.418261 Eh
Thermal correction to Enthalpy 0.419205 Eh
Thermal correction to Gibbs Free Energy 0.351314 Eh
Sum of electronic and zero-point Energies -776.250759 Eh
Sum of electronic and thermal Energies -776.230921 Eh
Sum of electronic and thermal Enthalpies -776.229977 Eh
Sum of electronic and thermal Free Energies -776.297868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5751 0.0002 0.0001 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6862 -120.0176 -120.2542 0.0041 0.0001 0.0038

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