GENERAL INFO

Title: 000274369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.749139296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8112 0.0018 1.2487 1.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3956 -102.8491 -103.2346 0.8685 -7.4543 2.8119

JOB |

Energies

Energy Value Units
SCF Done: -768.749122494 Eh
Zero-point correction 0.275229 Eh
Thermal correction to Energy 0.291555 Eh
Thermal correction to Enthalpy 0.292499 Eh
Thermal correction to Gibbs Free Energy 0.229492 Eh
Sum of electronic and zero-point Energies -768.473893 Eh
Sum of electronic and thermal Energies -768.457568 Eh
Sum of electronic and thermal Enthalpies -768.456624 Eh
Sum of electronic and thermal Free Energies -768.519631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7492 -0.2445 -1.2635 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6151 -103.9124 -102.9140 -1.9725 -6.8295 -2.7409

Report data Creative Commons License
This HTML file Creative Commons License