GENERAL INFO

Title: 000069300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.841202049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.1789 -0.0251 1.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6589 -119.0521 -113.5655 -0.1290 4.7636 -0.1653

JOB |

Energies

Energy Value Units
SCF Done: -917.841202454 Eh
Zero-point correction 0.259972 Eh
Thermal correction to Energy 0.277947 Eh
Thermal correction to Enthalpy 0.278891 Eh
Thermal correction to Gibbs Free Energy 0.209049 Eh
Sum of electronic and zero-point Energies -917.581230 Eh
Sum of electronic and thermal Energies -917.563255 Eh
Sum of electronic and thermal Enthalpies -917.562311 Eh
Sum of electronic and thermal Free Energies -917.632154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0018 1.1792 1.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6712 -113.5486 -118.9964 4.8020 -0.0122 -0.0386

Report data Creative Commons License
This HTML file Creative Commons License