GENERAL INFO

Title: 000278532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176894
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: -578.435765632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2030 -0.2027 0.5813 2.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5536 -78.9939 -81.3866 -4.1283 -1.8536 -0.9516

JOB |

Energies

Energy Value Units
SCF Done: -578.435879636 Eh
Zero-point correction 0.246017 Eh
Thermal correction to Energy 0.259363 Eh
Thermal correction to Enthalpy 0.260307 Eh
Thermal correction to Gibbs Free Energy 0.205188 Eh
Sum of electronic and zero-point Energies -578.189863 Eh
Sum of electronic and thermal Energies -578.176517 Eh
Sum of electronic and thermal Enthalpies -578.175573 Eh
Sum of electronic and thermal Free Energies -578.230692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1026 -0.4940 0.7524 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6763 -77.7871 -81.3044 -4.5150 -1.1493 -1.2584

Report data Creative Commons License
This HTML file Creative Commons License