GENERAL INFO

Title: 000109466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 3
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: -655.937985739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 -4.2423 -0.3260 4.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7977 -93.6647 -82.0390 -17.6642 2.8000 0.3031

JOB |

Energies

Energy Value Units
SCF Done: -655.937936325 Eh
Zero-point correction 0.289768 Eh
Thermal correction to Energy 0.307660 Eh
Thermal correction to Enthalpy 0.308604 Eh
Thermal correction to Gibbs Free Energy 0.240247 Eh
Sum of electronic and zero-point Energies -655.648168 Eh
Sum of electronic and thermal Energies -655.630277 Eh
Sum of electronic and thermal Enthalpies -655.629333 Eh
Sum of electronic and thermal Free Energies -655.697689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 -4.1423 0.9695 4.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4842 -92.6363 -83.4881 -16.1929 8.1277 3.8878

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