GENERAL INFO

Title: 000249810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.250431287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0507 0.9068 -0.0075 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6520 -73.8584 -80.2075 14.4732 -0.0034 0.6559

JOB |

Energies

Energy Value Units
SCF Done: -577.250421672 Eh
Zero-point correction 0.222243 Eh
Thermal correction to Energy 0.235548 Eh
Thermal correction to Enthalpy 0.236493 Eh
Thermal correction to Gibbs Free Energy 0.181627 Eh
Sum of electronic and zero-point Energies -577.028179 Eh
Sum of electronic and thermal Energies -577.014873 Eh
Sum of electronic and thermal Enthalpies -577.013929 Eh
Sum of electronic and thermal Free Energies -577.068795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0351 0.9117 -0.3879 5.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8575 -74.1012 -80.1870 -14.5960 1.9496 -0.4620

Report data Creative Commons License
This HTML file Creative Commons License