GENERAL INFO

Title: 000228772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.418865694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4835 -0.8024 -0.4930 1.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6934 -112.6752 -110.7578 2.9485 -9.2121 -3.0275

JOB |

Energies

Energy Value Units
SCF Done: -809.418917908 Eh
Zero-point correction 0.338168 Eh
Thermal correction to Energy 0.358324 Eh
Thermal correction to Enthalpy 0.359268 Eh
Thermal correction to Gibbs Free Energy 0.286769 Eh
Sum of electronic and zero-point Energies -809.080750 Eh
Sum of electronic and thermal Energies -809.060594 Eh
Sum of electronic and thermal Enthalpies -809.059650 Eh
Sum of electronic and thermal Free Energies -809.132149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5360 0.6420 -0.5619 1.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1758 -113.0209 -111.6049 -0.6304 7.9093 2.0820

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