GENERAL INFO

Title: 000269310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.853163723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1149 0.5410 -0.6568 2.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8064 -111.2788 -110.5509 -11.6056 -2.0394 -1.1411

JOB |

Energies

Energy Value Units
SCF Done: -843.853200673 Eh
Zero-point correction 0.277198 Eh
Thermal correction to Energy 0.294651 Eh
Thermal correction to Enthalpy 0.295595 Eh
Thermal correction to Gibbs Free Energy 0.231416 Eh
Sum of electronic and zero-point Energies -843.576002 Eh
Sum of electronic and thermal Energies -843.558550 Eh
Sum of electronic and thermal Enthalpies -843.557606 Eh
Sum of electronic and thermal Free Energies -843.621784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1603 -0.5931 -0.4220 2.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1368 -109.4117 -111.2636 -11.7756 5.0579 1.3827

Report data Creative Commons License
This HTML file Creative Commons License