GENERAL INFO

Title: 000243623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147545
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: -843.848186883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 -2.8337 0.3296 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8349 -108.5039 -108.7283 5.6379 -4.6864 -2.0011

JOB |

Energies

Energy Value Units
SCF Done: -843.848188390 Eh
Zero-point correction 0.280516 Eh
Thermal correction to Energy 0.295848 Eh
Thermal correction to Enthalpy 0.296792 Eh
Thermal correction to Gibbs Free Energy 0.237012 Eh
Sum of electronic and zero-point Energies -843.567673 Eh
Sum of electronic and thermal Energies -843.552341 Eh
Sum of electronic and thermal Enthalpies -843.551397 Eh
Sum of electronic and thermal Free Energies -843.611176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 2.8149 0.4184 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5150 -108.8811 -108.8805 5.4800 4.5717 1.6087

Report data Creative Commons License
This HTML file Creative Commons License