GENERAL INFO

Title: 000242377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146088
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: -768.721542463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6737 0.7851 0.9479 1.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4640 -98.3100 -107.6624 4.1722 -0.0399 -0.3475

JOB |

Energies

Energy Value Units
SCF Done: -768.721579897 Eh
Zero-point correction 0.275895 Eh
Thermal correction to Energy 0.291210 Eh
Thermal correction to Enthalpy 0.292154 Eh
Thermal correction to Gibbs Free Energy 0.232249 Eh
Sum of electronic and zero-point Energies -768.445685 Eh
Sum of electronic and thermal Energies -768.430370 Eh
Sum of electronic and thermal Enthalpies -768.429426 Eh
Sum of electronic and thermal Free Energies -768.489331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 0.8165 0.8824 1.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8901 -97.8289 -107.5375 4.2273 -0.2342 -0.9341

Report data Creative Commons License
This HTML file Creative Commons License