GENERAL INFO

Title: 000229655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141426
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: -577.237352926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0181 0.8410 1.5604 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5871 -76.5183 -79.0664 4.8693 3.2524 -5.0647

JOB |

Energies

Energy Value Units
SCF Done: -577.237340989 Eh
Zero-point correction 0.225840 Eh
Thermal correction to Energy 0.237627 Eh
Thermal correction to Enthalpy 0.238571 Eh
Thermal correction to Gibbs Free Energy 0.186283 Eh
Sum of electronic and zero-point Energies -577.011501 Eh
Sum of electronic and thermal Energies -576.999714 Eh
Sum of electronic and thermal Enthalpies -576.998770 Eh
Sum of electronic and thermal Free Energies -577.051057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9844 0.2537 1.7735 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0235 -73.6155 -81.9172 3.4391 4.7105 -3.0763

Report data Creative Commons License
This HTML file Creative Commons License