GENERAL INFO

Title: 000103737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -730.929770151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4785 -1.7536 0.3598 1.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5804 -92.0329 -96.8308 -5.1743 -1.8330 3.9619

JOB |

Energies

Energy Value Units
SCF Done: -730.929782477 Eh
Zero-point correction 0.281682 Eh
Thermal correction to Energy 0.298779 Eh
Thermal correction to Enthalpy 0.299723 Eh
Thermal correction to Gibbs Free Energy 0.238738 Eh
Sum of electronic and zero-point Energies -730.648101 Eh
Sum of electronic and thermal Energies -730.631003 Eh
Sum of electronic and thermal Enthalpies -730.630059 Eh
Sum of electronic and thermal Free Energies -730.691045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4826 1.7566 -0.3387 1.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5923 -92.1318 -96.7921 5.3074 1.7100 3.9144

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