GENERAL INFO

Title: 000242497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O3
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: -1004.45797072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1454 -0.6375 -4.5735 5.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7519 -141.6519 -141.0416 8.3143 7.5352 -3.3959

JOB |

Energies

Energy Value Units
SCF Done: -1004.45807563 Eh
Zero-point correction 0.461170 Eh
Thermal correction to Energy 0.483170 Eh
Thermal correction to Enthalpy 0.484114 Eh
Thermal correction to Gibbs Free Energy 0.413105 Eh
Sum of electronic and zero-point Energies -1003.996905 Eh
Sum of electronic and thermal Energies -1003.974906 Eh
Sum of electronic and thermal Enthalpies -1003.973961 Eh
Sum of electronic and thermal Free Energies -1004.044970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1933 -0.7872 4.5272 5.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6252 -141.7002 -140.6389 -8.3341 7.5468 3.1629

Report data Creative Commons License
This HTML file Creative Commons License