GENERAL INFO

Title: 000231834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.811037410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2803 2.5825 -2.0730 3.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2315 -88.8123 -88.3625 -1.2693 -3.5238 -0.2937

JOB |

Energies

Energy Value Units
SCF Done: -654.810936368 Eh
Zero-point correction 0.271191 Eh
Thermal correction to Energy 0.286692 Eh
Thermal correction to Enthalpy 0.287636 Eh
Thermal correction to Gibbs Free Energy 0.228071 Eh
Sum of electronic and zero-point Energies -654.539746 Eh
Sum of electronic and thermal Energies -654.524245 Eh
Sum of electronic and thermal Enthalpies -654.523301 Eh
Sum of electronic and thermal Free Energies -654.582865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 -1.8164 -2.7619 3.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9452 -89.6573 -88.4083 -1.6604 2.6785 -0.2988

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