GENERAL INFO

Title: 000134602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 5
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: -1075.06104201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4966 0.7674 -2.5484 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3460 -113.0592 -145.0822 12.1607 12.6638 -2.5308

JOB |

Energies

Energy Value Units
SCF Done: -1075.06098820 Eh
Zero-point correction 0.387686 Eh
Thermal correction to Energy 0.410584 Eh
Thermal correction to Enthalpy 0.411528 Eh
Thermal correction to Gibbs Free Energy 0.336781 Eh
Sum of electronic and zero-point Energies -1074.673302 Eh
Sum of electronic and thermal Energies -1074.650404 Eh
Sum of electronic and thermal Enthalpies -1074.649460 Eh
Sum of electronic and thermal Free Energies -1074.724207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3394 -0.7974 -2.6849 3.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6613 -114.8906 -144.1019 14.8708 -11.1654 3.9162

Report data Creative Commons License
This HTML file Creative Commons License