GENERAL INFO

Title: 000071119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46503
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: -732.063679185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3953 0.2752 0.0666 2.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1668 -97.0383 -90.0374 10.4014 -4.0227 0.5799

JOB |

Energies

Energy Value Units
SCF Done: -732.063634365 Eh
Zero-point correction 0.304925 Eh
Thermal correction to Energy 0.322639 Eh
Thermal correction to Enthalpy 0.323583 Eh
Thermal correction to Gibbs Free Energy 0.255510 Eh
Sum of electronic and zero-point Energies -731.758709 Eh
Sum of electronic and thermal Energies -731.740996 Eh
Sum of electronic and thermal Enthalpies -731.740052 Eh
Sum of electronic and thermal Free Energies -731.808125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4006 0.1028 0.2075 2.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5095 -93.6988 -89.6705 10.9715 3.0143 0.9480

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