GENERAL INFO

Title: 000249290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O3
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: -697.595650924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2226 -0.6369 1.2394 1.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4219 -90.8934 -92.8102 -3.4772 0.3361 1.1700

JOB |

Energies

Energy Value Units
SCF Done: -697.595651722 Eh
Zero-point correction 0.363566 Eh
Thermal correction to Energy 0.384129 Eh
Thermal correction to Enthalpy 0.385073 Eh
Thermal correction to Gibbs Free Energy 0.312780 Eh
Sum of electronic and zero-point Energies -697.232086 Eh
Sum of electronic and thermal Energies -697.211523 Eh
Sum of electronic and thermal Enthalpies -697.210578 Eh
Sum of electronic and thermal Free Energies -697.282871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 -0.7270 -1.1866 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4454 -91.0518 -92.6644 3.4658 0.0971 -1.3447

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