GENERAL INFO

Title: 000190057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -955.883279401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 3.2374 0.1427 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6582 -111.8061 -122.3641 16.7352 -9.1950 0.3481

JOB |

Energies

Energy Value Units
SCF Done: -955.883280018 Eh
Zero-point correction 0.267775 Eh
Thermal correction to Energy 0.285088 Eh
Thermal correction to Enthalpy 0.286032 Eh
Thermal correction to Gibbs Free Energy 0.223212 Eh
Sum of electronic and zero-point Energies -955.615505 Eh
Sum of electronic and thermal Energies -955.598192 Eh
Sum of electronic and thermal Enthalpies -955.597248 Eh
Sum of electronic and thermal Free Energies -955.660068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 3.2370 0.1660 3.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3834 -111.8916 -122.1022 16.6472 -8.8186 0.1912

Report data Creative Commons License
This HTML file Creative Commons License