GENERAL INFO

Title: 000271986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.076183014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5127 2.2138 -1.8050 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1234 -93.2120 -103.3043 4.2095 -3.5765 -4.2987

JOB |

Energies

Energy Value Units
SCF Done: -770.076156121 Eh
Zero-point correction 0.307792 Eh
Thermal correction to Energy 0.327434 Eh
Thermal correction to Enthalpy 0.328379 Eh
Thermal correction to Gibbs Free Energy 0.255979 Eh
Sum of electronic and zero-point Energies -769.768364 Eh
Sum of electronic and thermal Energies -769.748722 Eh
Sum of electronic and thermal Enthalpies -769.747777 Eh
Sum of electronic and thermal Free Energies -769.820177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3276 -1.9934 -2.0838 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9029 -96.5158 -103.6432 3.5891 3.8719 3.5792

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