GENERAL INFO

Title: 000110780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88855
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: -883.352413479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6478 -3.4348 1.2152 5.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7764 -111.9158 -113.2722 -13.9102 -1.7536 -4.6884

JOB |

Energies

Energy Value Units
SCF Done: -883.352286628 Eh
Zero-point correction 0.321082 Eh
Thermal correction to Energy 0.340407 Eh
Thermal correction to Enthalpy 0.341351 Eh
Thermal correction to Gibbs Free Energy 0.273579 Eh
Sum of electronic and zero-point Energies -883.031205 Eh
Sum of electronic and thermal Energies -883.011880 Eh
Sum of electronic and thermal Enthalpies -883.010936 Eh
Sum of electronic and thermal Free Energies -883.078708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3530 -3.7101 -1.2542 5.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7263 -115.0398 -112.9526 14.9199 -1.0210 5.1677

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