GENERAL INFO

Title: 000011310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.808223306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0833 -2.0125 -1.3345 2.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8780 -107.0651 -118.7347 -4.5867 6.3727 -2.6107

JOB |

Energies

Energy Value Units
SCF Done: -879.808209318 Eh
Zero-point correction 0.252144 Eh
Thermal correction to Energy 0.270717 Eh
Thermal correction to Enthalpy 0.271662 Eh
Thermal correction to Gibbs Free Energy 0.203411 Eh
Sum of electronic and zero-point Energies -879.556066 Eh
Sum of electronic and thermal Energies -879.537492 Eh
Sum of electronic and thermal Enthalpies -879.536548 Eh
Sum of electronic and thermal Free Energies -879.604798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1948 2.0685 -1.2343 2.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0429 -106.0535 -117.9671 -5.8995 -7.4441 3.6515

Report data Creative Commons License
This HTML file Creative Commons License