GENERAL INFO

Title: 000284585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O5
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: -881.235330914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0192 2.9586 -1.9906 4.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0776 -106.7306 -113.4811 -6.8239 -7.0883 1.6007

JOB |

Energies

Energy Value Units
SCF Done: -881.235232570 Eh
Zero-point correction 0.291732 Eh
Thermal correction to Energy 0.309684 Eh
Thermal correction to Enthalpy 0.310628 Eh
Thermal correction to Gibbs Free Energy 0.246741 Eh
Sum of electronic and zero-point Energies -880.943500 Eh
Sum of electronic and thermal Energies -880.925548 Eh
Sum of electronic and thermal Enthalpies -880.924604 Eh
Sum of electronic and thermal Free Energies -880.988492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5151 -2.8814 -1.4717 4.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8127 -105.7495 -113.9201 -6.3644 7.0477 -2.6730

Report data Creative Commons License
This HTML file Creative Commons License