GENERAL INFO

Title: 000040660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27892
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: -770.167370875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 1.0660 -0.7993 1.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6479 -95.6431 -106.1593 3.0186 -0.0341 -3.5829

JOB |

Energies

Energy Value Units
SCF Done: -770.167322978 Eh
Zero-point correction 0.308943 Eh
Thermal correction to Energy 0.328201 Eh
Thermal correction to Enthalpy 0.329145 Eh
Thermal correction to Gibbs Free Energy 0.260036 Eh
Sum of electronic and zero-point Energies -769.858380 Eh
Sum of electronic and thermal Energies -769.839122 Eh
Sum of electronic and thermal Enthalpies -769.838178 Eh
Sum of electronic and thermal Free Energies -769.907287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3323 1.0837 -0.8056 1.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3903 -95.7092 -106.1850 2.8779 0.5116 -3.4393

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