GENERAL INFO

Title: 000095541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60880
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: -655.992636318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7330 0.1103 -1.0389 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1651 -90.9385 -84.6340 10.6287 3.9752 -3.5224

JOB |

Energies

Energy Value Units
SCF Done: -655.992641238 Eh
Zero-point correction 0.294425 Eh
Thermal correction to Energy 0.310950 Eh
Thermal correction to Enthalpy 0.311894 Eh
Thermal correction to Gibbs Free Energy 0.245705 Eh
Sum of electronic and zero-point Energies -655.698216 Eh
Sum of electronic and thermal Energies -655.681691 Eh
Sum of electronic and thermal Enthalpies -655.680747 Eh
Sum of electronic and thermal Free Energies -655.746937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7371 0.0331 -1.0339 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8520 -91.4705 -84.2793 10.6880 3.4387 -3.2182

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