GENERAL INFO

Title: 000105686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -806.019885775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9706 -6.3177 -0.0530 6.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5065 -96.3118 -102.3754 18.0038 -0.1109 2.1265

JOB |

Energies

Energy Value Units
SCF Done: -806.019861740 Eh
Zero-point correction 0.285472 Eh
Thermal correction to Energy 0.304336 Eh
Thermal correction to Enthalpy 0.305280 Eh
Thermal correction to Gibbs Free Energy 0.237724 Eh
Sum of electronic and zero-point Energies -805.734390 Eh
Sum of electronic and thermal Energies -805.715526 Eh
Sum of electronic and thermal Enthalpies -805.714582 Eh
Sum of electronic and thermal Free Energies -805.782138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4288 6.3777 0.0011 6.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8033 -104.6651 -102.4101 -16.7607 -0.0487 0.0037

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