GENERAL INFO

Title: 000181050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -654.802498344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8972 -0.1542 -0.7287 2.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4087 -89.1497 -81.3371 7.7962 -3.7013 5.1909

JOB |

Energies

Energy Value Units
SCF Done: -654.802509634 Eh
Zero-point correction 0.275189 Eh
Thermal correction to Energy 0.288713 Eh
Thermal correction to Enthalpy 0.289657 Eh
Thermal correction to Gibbs Free Energy 0.235006 Eh
Sum of electronic and zero-point Energies -654.527321 Eh
Sum of electronic and thermal Energies -654.513796 Eh
Sum of electronic and thermal Enthalpies -654.512852 Eh
Sum of electronic and thermal Free Energies -654.567503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9027 0.1646 0.7121 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0161 -89.8688 -81.0292 -7.9087 3.3841 5.0176

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