GENERAL INFO

Title: 000050010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 3
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: -770.161720752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0868 -0.5501 0.0075 0.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8036 -109.5877 -94.6333 -4.1791 -0.0734 -0.2013

JOB |

Energies

Energy Value Units
SCF Done: -770.161661911 Eh
Zero-point correction 0.310785 Eh
Thermal correction to Energy 0.327722 Eh
Thermal correction to Enthalpy 0.328666 Eh
Thermal correction to Gibbs Free Energy 0.262973 Eh
Sum of electronic and zero-point Energies -769.850877 Eh
Sum of electronic and thermal Energies -769.833940 Eh
Sum of electronic and thermal Enthalpies -769.832996 Eh
Sum of electronic and thermal Free Energies -769.898689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0921 -0.5484 0.0306 0.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9428 -109.3983 -94.7325 4.5969 -0.3774 1.2281

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