GENERAL INFO

Title: 000029511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 4
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: -996.357233875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0268 0.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8155 -131.5022 -132.4136 -21.4654 -0.0389 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -996.357236147 Eh
Zero-point correction 0.317315 Eh
Thermal correction to Energy 0.338134 Eh
Thermal correction to Enthalpy 0.339078 Eh
Thermal correction to Gibbs Free Energy 0.261231 Eh
Sum of electronic and zero-point Energies -996.039922 Eh
Sum of electronic and thermal Energies -996.019102 Eh
Sum of electronic and thermal Enthalpies -996.018158 Eh
Sum of electronic and thermal Free Energies -996.096005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0268 0.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6892 -131.6281 -132.4137 -21.3571 -0.0149 -0.0143

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