GENERAL INFO

Title: 000154871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -878.833551594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7890 -1.4116 0.2655 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6216 -108.0099 -104.0847 14.2131 -0.9549 6.1070

JOB |

Energies

Energy Value Units
SCF Done: -878.833558834 Eh
Zero-point correction 0.243559 Eh
Thermal correction to Energy 0.261642 Eh
Thermal correction to Enthalpy 0.262586 Eh
Thermal correction to Gibbs Free Energy 0.195421 Eh
Sum of electronic and zero-point Energies -878.590000 Eh
Sum of electronic and thermal Energies -878.571917 Eh
Sum of electronic and thermal Enthalpies -878.570973 Eh
Sum of electronic and thermal Free Energies -878.638138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9497 1.3225 0.1863 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1624 -105.4561 -103.4716 15.0063 0.9450 -5.7432

Report data Creative Commons License
This HTML file Creative Commons License