GENERAL INFO

Title: 000159125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96622
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: -730.869688403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2014 1.4082 0.1432 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1405 -94.9026 -97.4813 3.2513 0.6109 0.1773

JOB |

Energies

Energy Value Units
SCF Done: -730.869636962 Eh
Zero-point correction 0.283002 Eh
Thermal correction to Energy 0.298051 Eh
Thermal correction to Enthalpy 0.298995 Eh
Thermal correction to Gibbs Free Energy 0.238825 Eh
Sum of electronic and zero-point Energies -730.586635 Eh
Sum of electronic and thermal Energies -730.571586 Eh
Sum of electronic and thermal Enthalpies -730.570642 Eh
Sum of electronic and thermal Free Energies -730.630812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1956 -1.4193 0.0535 1.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5803 -95.0216 -97.4970 3.5873 -0.2081 0.0083

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