GENERAL INFO

Title: 000289410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O3
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: -1044.93185600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3321 1.8152 0.7235 4.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5434 -147.1664 -147.8385 15.0741 6.2409 1.8766

JOB |

Energies

Energy Value Units
SCF Done: -1044.93182097 Eh
Zero-point correction 0.506114 Eh
Thermal correction to Energy 0.533537 Eh
Thermal correction to Enthalpy 0.534481 Eh
Thermal correction to Gibbs Free Energy 0.443148 Eh
Sum of electronic and zero-point Energies -1044.425707 Eh
Sum of electronic and thermal Energies -1044.398284 Eh
Sum of electronic and thermal Enthalpies -1044.397340 Eh
Sum of electronic and thermal Free Energies -1044.488673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3308 1.9491 0.1778 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6363 -145.8742 -149.2027 -17.1161 -0.8789 -0.3353

Report data Creative Commons License
This HTML file Creative Commons License