GENERAL INFO

Title: 000084328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
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: -502.067450634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 -1.0251 -1.1699 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6875 -64.7722 -73.4785 -0.2859 -0.8255 1.5030

JOB |

Energies

Energy Value Units
SCF Done: -502.067482871 Eh
Zero-point correction 0.218360 Eh
Thermal correction to Energy 0.230479 Eh
Thermal correction to Enthalpy 0.231423 Eh
Thermal correction to Gibbs Free Energy 0.177986 Eh
Sum of electronic and zero-point Energies -501.849123 Eh
Sum of electronic and thermal Energies -501.837004 Eh
Sum of electronic and thermal Enthalpies -501.836059 Eh
Sum of electronic and thermal Free Energies -501.889497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9846 -1.1474 1.1444 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7991 -64.7596 -73.7431 0.6406 -0.6629 -0.7744

Report data Creative Commons License
This HTML file Creative Commons License