GENERAL INFO

Title: 000198399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119409
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: -655.971677603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9951 -0.3530 0.1580 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6597 -88.0132 -87.8336 -0.8753 0.0301 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -655.971677032 Eh
Zero-point correction 0.295049 Eh
Thermal correction to Energy 0.310087 Eh
Thermal correction to Enthalpy 0.311031 Eh
Thermal correction to Gibbs Free Energy 0.254008 Eh
Sum of electronic and zero-point Energies -655.676628 Eh
Sum of electronic and thermal Energies -655.661590 Eh
Sum of electronic and thermal Enthalpies -655.660646 Eh
Sum of electronic and thermal Free Energies -655.717669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9958 0.3402 0.1685 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8468 -87.9950 -87.8397 -0.9869 0.0327 0.0182

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