GENERAL INFO

Title: 000246102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.712283074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 0.3172 -1.9444 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4592 -95.7767 -110.9924 -2.2316 9.9420 0.2943

JOB |

Energies

Energy Value Units
SCF Done: -729.712226525 Eh
Zero-point correction 0.260177 Eh
Thermal correction to Energy 0.275802 Eh
Thermal correction to Enthalpy 0.276747 Eh
Thermal correction to Gibbs Free Energy 0.215722 Eh
Sum of electronic and zero-point Energies -729.452050 Eh
Sum of electronic and thermal Energies -729.436424 Eh
Sum of electronic and thermal Enthalpies -729.435480 Eh
Sum of electronic and thermal Free Energies -729.496504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 -1.9190 0.0780 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4119 -108.3994 -96.0463 -12.9859 -0.4911 -0.8759

Report data Creative Commons License
This HTML file Creative Commons License