GENERAL INFO

Title: 000290890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182318
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: -578.403083012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 -0.2797 -1.4237 1.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6174 -74.4586 -82.7360 0.4945 2.7269 -1.6233

JOB |

Energies

Energy Value Units
SCF Done: -578.403162462 Eh
Zero-point correction 0.246425 Eh
Thermal correction to Energy 0.259689 Eh
Thermal correction to Enthalpy 0.260633 Eh
Thermal correction to Gibbs Free Energy 0.206295 Eh
Sum of electronic and zero-point Energies -578.156737 Eh
Sum of electronic and thermal Energies -578.143474 Eh
Sum of electronic and thermal Enthalpies -578.142529 Eh
Sum of electronic and thermal Free Energies -578.196867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3702 0.0236 -1.4504 1.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5830 -74.1501 -82.9749 -0.0816 2.6981 0.0707

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