GENERAL INFO

Title: 000235605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O4
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: -1033.18760461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4401 0.0219 1.9532 3.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7789 -119.6945 -131.0939 -12.9372 -11.9415 10.5146

JOB |

Energies

Energy Value Units
SCF Done: -1033.18760710 Eh
Zero-point correction 0.299418 Eh
Thermal correction to Energy 0.319629 Eh
Thermal correction to Enthalpy 0.320573 Eh
Thermal correction to Gibbs Free Energy 0.249808 Eh
Sum of electronic and zero-point Energies -1032.888189 Eh
Sum of electronic and thermal Energies -1032.867978 Eh
Sum of electronic and thermal Enthalpies -1032.867034 Eh
Sum of electronic and thermal Free Energies -1032.937799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4235 0.2301 1.9601 3.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7728 -122.3458 -129.4426 -11.9282 13.3614 -10.6241

Report data Creative Commons License
This HTML file Creative Commons License