GENERAL INFO

Title: 000071996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 2
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: -964.896657924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1499 0.5152 -0.8690 2.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2809 -137.5630 -130.7457 24.3873 1.6976 -3.4824

JOB |

Energies

Energy Value Units
SCF Done: -964.896578119 Eh
Zero-point correction 0.416338 Eh
Thermal correction to Energy 0.437392 Eh
Thermal correction to Enthalpy 0.438336 Eh
Thermal correction to Gibbs Free Energy 0.368086 Eh
Sum of electronic and zero-point Energies -964.480240 Eh
Sum of electronic and thermal Energies -964.459186 Eh
Sum of electronic and thermal Enthalpies -964.458242 Eh
Sum of electronic and thermal Free Energies -964.528492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1730 -0.4613 0.8424 2.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3704 -138.7890 -130.6632 -25.5282 -0.7908 -3.1433

Report data Creative Commons License
This HTML file Creative Commons License