GENERAL INFO

Title: 000160517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.843293009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 -0.0272 0.0092 0.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4690 -92.5919 -119.2961 -10.3210 -0.0688 0.0788

JOB |

Energies

Energy Value Units
SCF Done: -843.843289768 Eh
Zero-point correction 0.277265 Eh
Thermal correction to Energy 0.295373 Eh
Thermal correction to Enthalpy 0.296317 Eh
Thermal correction to Gibbs Free Energy 0.229826 Eh
Sum of electronic and zero-point Energies -843.566024 Eh
Sum of electronic and thermal Energies -843.547916 Eh
Sum of electronic and thermal Enthalpies -843.546972 Eh
Sum of electronic and thermal Free Energies -843.613463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2669 -0.0333 0.0083 0.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0295 -93.0713 -119.2958 -10.3970 0.0471 -0.0403

Report data Creative Commons License
This HTML file Creative Commons License