GENERAL INFO

Title: 000229126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141834
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: -959.407647572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3534 0.5049 -1.3743 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9381 -119.5157 -124.9197 4.7605 -0.7002 1.0089

JOB |

Energies

Energy Value Units
SCF Done: -959.407639668 Eh
Zero-point correction 0.328813 Eh
Thermal correction to Energy 0.350519 Eh
Thermal correction to Enthalpy 0.351463 Eh
Thermal correction to Gibbs Free Energy 0.275829 Eh
Sum of electronic and zero-point Energies -959.078827 Eh
Sum of electronic and thermal Energies -959.057121 Eh
Sum of electronic and thermal Enthalpies -959.056177 Eh
Sum of electronic and thermal Free Energies -959.131811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2837 -0.8177 -1.2877 1.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5586 -120.5581 -124.5992 3.1684 0.2218 -1.5924

Report data Creative Commons License
This HTML file Creative Commons License