GENERAL INFO

Title: 000231522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.479914425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3766 0.3208 -2.1060 2.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1484 -106.2036 -131.6420 3.6919 11.7558 -2.2130

JOB |

Energies

Energy Value Units
SCF Done: -959.479869278 Eh
Zero-point correction 0.332889 Eh
Thermal correction to Energy 0.354222 Eh
Thermal correction to Enthalpy 0.355166 Eh
Thermal correction to Gibbs Free Energy 0.278037 Eh
Sum of electronic and zero-point Energies -959.146981 Eh
Sum of electronic and thermal Energies -959.125647 Eh
Sum of electronic and thermal Enthalpies -959.124703 Eh
Sum of electronic and thermal Free Energies -959.201832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 0.3257 -2.0903 2.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6684 -107.4808 -131.7353 3.9781 11.0918 -3.2345

Report data Creative Commons License
This HTML file Creative Commons License