GENERAL INFO

Title: 000145398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79367
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: -732.112336730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2117 -0.2290 -0.2743 0.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5064 -92.0107 -98.7728 6.1876 10.9560 -5.0432

JOB |

Energies

Energy Value Units
SCF Done: -732.112437393 Eh
Zero-point correction 0.309909 Eh
Thermal correction to Energy 0.324927 Eh
Thermal correction to Enthalpy 0.325871 Eh
Thermal correction to Gibbs Free Energy 0.268116 Eh
Sum of electronic and zero-point Energies -731.802529 Eh
Sum of electronic and thermal Energies -731.787511 Eh
Sum of electronic and thermal Enthalpies -731.786566 Eh
Sum of electronic and thermal Free Energies -731.844322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 0.2357 0.2702 0.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3885 -91.5037 -99.4233 -5.8652 -11.0519 -4.7454

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