GENERAL INFO

Title: 000037128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.334036737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1633 3.4332 0.4473 5.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2415 -118.5226 -109.8498 -16.7814 -0.9023 -4.3049

JOB |

Energies

Energy Value Units
SCF Done: -883.334010756 Eh
Zero-point correction 0.322321 Eh
Thermal correction to Energy 0.340450 Eh
Thermal correction to Enthalpy 0.341394 Eh
Thermal correction to Gibbs Free Energy 0.277901 Eh
Sum of electronic and zero-point Energies -883.011690 Eh
Sum of electronic and thermal Energies -882.993560 Eh
Sum of electronic and thermal Enthalpies -882.992616 Eh
Sum of electronic and thermal Free Energies -883.056110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2283 3.3362 -0.5602 5.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9452 -119.1860 -110.1295 16.8953 -1.0762 4.6303

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