GENERAL INFO

Title: 000249981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28
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: -815.914123415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3044 0.0019 0.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8449 -124.2239 -125.3356 0.0063 4.1166 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -815.914092961 Eh
Zero-point correction 0.424950 Eh
Thermal correction to Energy 0.448235 Eh
Thermal correction to Enthalpy 0.449179 Eh
Thermal correction to Gibbs Free Energy 0.374250 Eh
Sum of electronic and zero-point Energies -815.489143 Eh
Sum of electronic and thermal Energies -815.465858 Eh
Sum of electronic and thermal Enthalpies -815.464914 Eh
Sum of electronic and thermal Free Energies -815.539843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0021 -0.3044 0.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1371 -125.0461 -124.2176 -4.1919 -0.0080 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License