GENERAL INFO

Title: 000269298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.855408080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7066 0.0001 -0.0001 2.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2533 -97.2878 -122.9338 -0.0001 0.0007 2.8466

JOB |

Energies

Energy Value Units
SCF Done: -917.855478449 Eh
Zero-point correction 0.260893 Eh
Thermal correction to Energy 0.278963 Eh
Thermal correction to Enthalpy 0.279908 Eh
Thermal correction to Gibbs Free Energy 0.214020 Eh
Sum of electronic and zero-point Energies -917.594585 Eh
Sum of electronic and thermal Energies -917.576515 Eh
Sum of electronic and thermal Enthalpies -917.575571 Eh
Sum of electronic and thermal Free Energies -917.641458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7071 0.0000 0.0000 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5199 -97.0961 -123.1245 0.0000 -0.0001 1.7768

Report data Creative Commons License
This HTML file Creative Commons License