GENERAL INFO

Title: 000245455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -656.000654572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 1.9671 -1.1038 3.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9503 -88.5858 -86.0089 -3.2215 2.1022 2.9970

JOB |

Energies

Energy Value Units
SCF Done: -656.000654290 Eh
Zero-point correction 0.294240 Eh
Thermal correction to Energy 0.309483 Eh
Thermal correction to Enthalpy 0.310427 Eh
Thermal correction to Gibbs Free Energy 0.249969 Eh
Sum of electronic and zero-point Energies -655.706414 Eh
Sum of electronic and thermal Energies -655.691172 Eh
Sum of electronic and thermal Enthalpies -655.690227 Eh
Sum of electronic and thermal Free Energies -655.750685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5768 -2.4873 0.3240 3.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7547 -91.2384 -84.1395 -3.5305 0.4560 0.5892

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