GENERAL INFO

Title: 000166795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103535
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: -917.828747301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4575 1.3183 0.9688 4.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7139 -121.7773 -123.0191 -10.4134 -2.9952 -0.1111

JOB |

Energies

Energy Value Units
SCF Done: -917.828778886 Eh
Zero-point correction 0.259191 Eh
Thermal correction to Energy 0.276934 Eh
Thermal correction to Enthalpy 0.277878 Eh
Thermal correction to Gibbs Free Energy 0.212215 Eh
Sum of electronic and zero-point Energies -917.569587 Eh
Sum of electronic and thermal Energies -917.551845 Eh
Sum of electronic and thermal Enthalpies -917.550901 Eh
Sum of electronic and thermal Free Energies -917.616564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5220 -1.4478 0.0316 4.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7102 -121.2397 -122.7452 -12.6347 -0.0643 0.1159

Report data Creative Commons License
This HTML file Creative Commons License