GENERAL INFO

Title: 000249654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153178
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: -730.913341982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3555 -1.1008 2.0273 2.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7872 -89.5478 -103.5233 3.0398 -5.8998 -2.2755

JOB |

Energies

Energy Value Units
SCF Done: -730.913362182 Eh
Zero-point correction 0.281896 Eh
Thermal correction to Energy 0.299130 Eh
Thermal correction to Enthalpy 0.300075 Eh
Thermal correction to Gibbs Free Energy 0.235117 Eh
Sum of electronic and zero-point Energies -730.631466 Eh
Sum of electronic and thermal Energies -730.614232 Eh
Sum of electronic and thermal Enthalpies -730.613288 Eh
Sum of electronic and thermal Free Energies -730.678246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 0.5645 2.2573 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7550 -91.2799 -100.6595 1.6255 7.4750 6.1375

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