GENERAL INFO

Title: 000231396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O3
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: -732.073824940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3902 -0.1102 0.8199 1.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5272 -103.7734 -85.4198 -0.8983 0.0423 -0.0974

JOB |

Energies

Energy Value Units
SCF Done: -732.073887747 Eh
Zero-point correction 0.304274 Eh
Thermal correction to Energy 0.322353 Eh
Thermal correction to Enthalpy 0.323298 Eh
Thermal correction to Gibbs Free Energy 0.256201 Eh
Sum of electronic and zero-point Energies -731.769613 Eh
Sum of electronic and thermal Energies -731.751534 Eh
Sum of electronic and thermal Enthalpies -731.750590 Eh
Sum of electronic and thermal Free Energies -731.817687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4691 -0.3522 0.5771 1.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3354 -87.6304 -101.2643 0.5011 2.5371 -5.6699

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