GENERAL INFO

Title: 000041283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28
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: -777.849230815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5848 0.2871 -0.0001 0.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8922 -116.7037 -127.4985 1.0341 -0.0169 0.0373

JOB |

Energies

Energy Value Units
SCF Done: -777.849226049 Eh
Zero-point correction 0.423328 Eh
Thermal correction to Energy 0.444689 Eh
Thermal correction to Enthalpy 0.445633 Eh
Thermal correction to Gibbs Free Energy 0.370964 Eh
Sum of electronic and zero-point Energies -777.425898 Eh
Sum of electronic and thermal Energies -777.404537 Eh
Sum of electronic and thermal Enthalpies -777.403593 Eh
Sum of electronic and thermal Free Energies -777.478262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5868 0.2831 -0.0007 0.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2207 -116.7244 -127.4985 0.9458 -0.0166 0.0051

Report data Creative Commons License
This HTML file Creative Commons License