GENERAL INFO

Title: 000281031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.673361781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7363 -1.3829 -0.8789 3.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3700 -95.9881 -97.1657 -5.8514 -3.5074 -2.5922

JOB |

Energies

Energy Value Units
SCF Done: -730.673424199 Eh
Zero-point correction 0.269080 Eh
Thermal correction to Energy 0.284424 Eh
Thermal correction to Enthalpy 0.285368 Eh
Thermal correction to Gibbs Free Energy 0.226233 Eh
Sum of electronic and zero-point Energies -730.404344 Eh
Sum of electronic and thermal Energies -730.389001 Eh
Sum of electronic and thermal Enthalpies -730.388056 Eh
Sum of electronic and thermal Free Energies -730.447191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7336 -1.2860 -1.0233 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4321 -95.3205 -97.5505 -5.4084 -3.6324 -2.5838

Report data Creative Commons License
This HTML file Creative Commons License