GENERAL INFO

Title: 000186538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112462
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: -654.747802744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6374 1.6991 0.7528 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3505 -79.9464 -83.4136 8.1056 0.6052 -3.2401

JOB |

Energies

Energy Value Units
SCF Done: -654.747809751 Eh
Zero-point correction 0.267973 Eh
Thermal correction to Energy 0.285212 Eh
Thermal correction to Enthalpy 0.286156 Eh
Thermal correction to Gibbs Free Energy 0.221983 Eh
Sum of electronic and zero-point Energies -654.479837 Eh
Sum of electronic and thermal Energies -654.462598 Eh
Sum of electronic and thermal Enthalpies -654.461654 Eh
Sum of electronic and thermal Free Energies -654.525826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5764 1.6980 -0.9436 3.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0050 -79.6158 -84.0890 -8.0807 1.2749 2.7455

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