GENERAL INFO

Title: 000232402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O2
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: -964.915873572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3899 -2.0284 1.0424 2.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1174 -129.8954 -138.5942 -8.7088 -7.7625 5.3398

JOB |

Energies

Energy Value Units
SCF Done: -964.915808515 Eh
Zero-point correction 0.415107 Eh
Thermal correction to Energy 0.436759 Eh
Thermal correction to Enthalpy 0.437703 Eh
Thermal correction to Gibbs Free Energy 0.367030 Eh
Sum of electronic and zero-point Energies -964.500701 Eh
Sum of electronic and thermal Energies -964.479049 Eh
Sum of electronic and thermal Enthalpies -964.478105 Eh
Sum of electronic and thermal Free Energies -964.548779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3849 -1.8423 -1.3509 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7364 -128.3023 -139.5202 9.5523 -6.4969 -4.1482

Report data Creative Commons License
This HTML file Creative Commons License