GENERAL INFO

Title: 000138964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71646
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: -879.748704813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.6963 -2.5254 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9380 -102.4725 -118.2949 0.0026 0.0055 2.2367

JOB |

Energies

Energy Value Units
SCF Done: -879.748670482 Eh
Zero-point correction 0.253013 Eh
Thermal correction to Energy 0.270361 Eh
Thermal correction to Enthalpy 0.271305 Eh
Thermal correction to Gibbs Free Energy 0.206483 Eh
Sum of electronic and zero-point Energies -879.495658 Eh
Sum of electronic and thermal Energies -879.478309 Eh
Sum of electronic and thermal Enthalpies -879.477365 Eh
Sum of electronic and thermal Free Energies -879.542188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.3149 2.2649 2.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9407 -104.4447 -115.9336 -0.0064 -0.0044 5.6377

Report data Creative Commons License
This HTML file Creative Commons License