GENERAL INFO

Title: 000113931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -732.084774814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8304 0.0234 -0.7786 3.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6212 -97.4463 -92.9592 2.9171 1.5914 -6.1723

JOB |

Energies

Energy Value Units
SCF Done: -732.084747610 Eh
Zero-point correction 0.305449 Eh
Thermal correction to Energy 0.323191 Eh
Thermal correction to Enthalpy 0.324135 Eh
Thermal correction to Gibbs Free Energy 0.257387 Eh
Sum of electronic and zero-point Energies -731.779299 Eh
Sum of electronic and thermal Energies -731.761556 Eh
Sum of electronic and thermal Enthalpies -731.760612 Eh
Sum of electronic and thermal Free Energies -731.827361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8185 -0.5552 -0.6249 3.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0367 -89.6812 -100.7422 0.4087 -2.7986 3.3394

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