GENERAL INFO

Title: 000228141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.672899145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0799 0.4910 -1.6744 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7354 -77.2539 -83.8498 -0.3075 -6.6184 1.5949

JOB |

Energies

Energy Value Units
SCF Done: -579.672761668 Eh
Zero-point correction 0.270915 Eh
Thermal correction to Energy 0.284124 Eh
Thermal correction to Enthalpy 0.285069 Eh
Thermal correction to Gibbs Free Energy 0.229014 Eh
Sum of electronic and zero-point Energies -579.401846 Eh
Sum of electronic and thermal Energies -579.388637 Eh
Sum of electronic and thermal Enthalpies -579.387693 Eh
Sum of electronic and thermal Free Energies -579.443747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0758 0.4553 -1.6876 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0332 -76.9452 -83.8474 -0.8399 -6.5667 1.6793

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