GENERAL INFO

Title: 000286357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178526
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: -578.449063897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7763 -4.4015 2.7268 5.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4818 -87.2612 -77.4069 -3.8538 4.5889 4.4411

JOB |

Energies

Energy Value Units
SCF Done: -578.449084644 Eh
Zero-point correction 0.246687 Eh
Thermal correction to Energy 0.259262 Eh
Thermal correction to Enthalpy 0.260206 Eh
Thermal correction to Gibbs Free Energy 0.208850 Eh
Sum of electronic and zero-point Energies -578.202397 Eh
Sum of electronic and thermal Energies -578.189823 Eh
Sum of electronic and thermal Enthalpies -578.188878 Eh
Sum of electronic and thermal Free Energies -578.240235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 -4.4557 2.8325 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9398 -88.1162 -77.6634 -3.3484 4.3773 5.1540

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