GENERAL INFO

Title: 000231028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.149427070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4246 2.2050 1.3988 2.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2580 -100.5661 -103.4556 -0.9231 2.8912 -3.3406

JOB |

Energies

Energy Value Units
SCF Done: -770.149302609 Eh
Zero-point correction 0.310220 Eh
Thermal correction to Energy 0.326954 Eh
Thermal correction to Enthalpy 0.327898 Eh
Thermal correction to Gibbs Free Energy 0.263453 Eh
Sum of electronic and zero-point Energies -769.839083 Eh
Sum of electronic and thermal Energies -769.822348 Eh
Sum of electronic and thermal Enthalpies -769.821404 Eh
Sum of electronic and thermal Free Energies -769.885850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3726 -1.8299 -1.9023 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0956 -104.1942 -98.5878 2.8225 -1.3095 -1.9013

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