GENERAL INFO

Title: 000231490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140033
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: -770.153677387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2977 -2.3045 0.4214 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1526 -103.8276 -101.5818 -1.6080 -1.1836 1.5147

JOB |

Energies

Energy Value Units
SCF Done: -770.153654617 Eh
Zero-point correction 0.310505 Eh
Thermal correction to Energy 0.328421 Eh
Thermal correction to Enthalpy 0.329365 Eh
Thermal correction to Gibbs Free Energy 0.261418 Eh
Sum of electronic and zero-point Energies -769.843150 Eh
Sum of electronic and thermal Energies -769.825234 Eh
Sum of electronic and thermal Enthalpies -769.824290 Eh
Sum of electronic and thermal Free Energies -769.892237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3418 1.4196 -1.8559 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2057 -101.1797 -104.3526 2.8456 0.3965 1.5095

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