GENERAL INFO

Title: 000257973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.869393918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1465 -2.6636 -0.3271 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9071 -99.2568 -97.7691 18.9127 -1.2051 -2.4545

JOB |

Energies

Energy Value Units
SCF Done: -730.869416388 Eh
Zero-point correction 0.280333 Eh
Thermal correction to Energy 0.297797 Eh
Thermal correction to Enthalpy 0.298741 Eh
Thermal correction to Gibbs Free Energy 0.234040 Eh
Sum of electronic and zero-point Energies -730.589083 Eh
Sum of electronic and thermal Energies -730.571619 Eh
Sum of electronic and thermal Enthalpies -730.570675 Eh
Sum of electronic and thermal Free Energies -730.635377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 2.6186 0.5938 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3567 -99.4379 -98.0985 -18.3604 -0.7188 -2.1040

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