GENERAL INFO

Title: 000252372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.78007788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1577 1.0945 -1.9154 5.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8397 -147.1402 -152.2281 0.3281 -2.0019 4.4176

JOB |

Energies

Energy Value Units
SCF Done: -1081.78011077 Eh
Zero-point correction 0.494012 Eh
Thermal correction to Energy 0.517860 Eh
Thermal correction to Enthalpy 0.518804 Eh
Thermal correction to Gibbs Free Energy 0.441586 Eh
Sum of electronic and zero-point Energies -1081.286099 Eh
Sum of electronic and thermal Energies -1081.262251 Eh
Sum of electronic and thermal Enthalpies -1081.261306 Eh
Sum of electronic and thermal Free Energies -1081.338525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1254 1.5304 1.6916 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2644 -148.2553 -151.0748 0.6276 -2.2098 -4.8119

Report data Creative Commons License
This HTML file Creative Commons License