GENERAL INFO

Title: 000155943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 2
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: -731.823459622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6336 1.7695 -0.3562 5.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6126 -95.4473 -100.0177 3.5841 -2.0499 0.6773

JOB |

Energies

Energy Value Units
SCF Done: -731.823452056 Eh
Zero-point correction 0.291544 Eh
Thermal correction to Energy 0.306891 Eh
Thermal correction to Enthalpy 0.307835 Eh
Thermal correction to Gibbs Free Energy 0.249631 Eh
Sum of electronic and zero-point Energies -731.531908 Eh
Sum of electronic and thermal Energies -731.516561 Eh
Sum of electronic and thermal Enthalpies -731.515617 Eh
Sum of electronic and thermal Free Energies -731.573821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6406 -1.7499 -0.3420 5.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9273 -95.4752 -100.0057 3.6173 1.9165 -0.6015

Report data Creative Commons License
This HTML file Creative Commons License