GENERAL INFO

Title: 000247492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.443726377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -1.5483 -0.0450 1.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9238 -76.9918 -81.4734 0.0097 1.5527 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -578.443714104 Eh
Zero-point correction 0.244265 Eh
Thermal correction to Energy 0.257900 Eh
Thermal correction to Enthalpy 0.258844 Eh
Thermal correction to Gibbs Free Energy 0.203722 Eh
Sum of electronic and zero-point Energies -578.199449 Eh
Sum of electronic and thermal Energies -578.185814 Eh
Sum of electronic and thermal Enthalpies -578.184870 Eh
Sum of electronic and thermal Free Energies -578.239992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.5483 -0.0438 1.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8217 -76.4221 -81.5755 0.0030 0.0689 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License