GENERAL INFO

Title: 000183878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113049
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: -732.073395941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1214 3.5243 2.1164 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0768 -88.7880 -98.8178 3.3179 -3.0944 2.2311

JOB |

Energies

Energy Value Units
SCF Done: -732.073391527 Eh
Zero-point correction 0.303118 Eh
Thermal correction to Energy 0.321554 Eh
Thermal correction to Enthalpy 0.322498 Eh
Thermal correction to Gibbs Free Energy 0.255654 Eh
Sum of electronic and zero-point Energies -731.770274 Eh
Sum of electronic and thermal Energies -731.751838 Eh
Sum of electronic and thermal Enthalpies -731.750894 Eh
Sum of electronic and thermal Free Energies -731.817737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3885 3.7406 -1.4955 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9619 -88.8280 -99.7288 -2.8680 -4.1872 0.2376

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