GENERAL INFO

Title: 000250298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O4
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: -1040.39850579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2528 0.6156 -0.8439 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7498 -134.7007 -139.1600 -3.1980 -21.2585 -4.4585

JOB |

Energies

Energy Value Units
SCF Done: -1040.39834146 Eh
Zero-point correction 0.438243 Eh
Thermal correction to Energy 0.459450 Eh
Thermal correction to Enthalpy 0.460394 Eh
Thermal correction to Gibbs Free Energy 0.387967 Eh
Sum of electronic and zero-point Energies -1039.960098 Eh
Sum of electronic and thermal Energies -1039.938891 Eh
Sum of electronic and thermal Enthalpies -1039.937947 Eh
Sum of electronic and thermal Free Energies -1040.010375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2253 0.6689 -0.9646 5.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7459 -135.3371 -138.5829 -4.6101 -21.3752 -4.3776

Report data Creative Commons License
This HTML file Creative Commons License