GENERAL INFO

Title: 000181173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -730.673405234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8042 -0.5767 0.8786 1.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1967 -116.3894 -99.1089 -4.7409 0.3748 -2.6825

JOB |

Energies

Energy Value Units
SCF Done: -730.673470052 Eh
Zero-point correction 0.267632 Eh
Thermal correction to Energy 0.283910 Eh
Thermal correction to Enthalpy 0.284854 Eh
Thermal correction to Gibbs Free Energy 0.221709 Eh
Sum of electronic and zero-point Energies -730.405838 Eh
Sum of electronic and thermal Energies -730.389560 Eh
Sum of electronic and thermal Enthalpies -730.388616 Eh
Sum of electronic and thermal Free Energies -730.451761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -0.6926 0.8239 1.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2422 -115.2779 -99.9772 -5.6506 0.2637 -4.6799

Report data Creative Commons License
This HTML file Creative Commons License