GENERAL INFO

Title: 000049092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29927
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: -730.877991561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2506 -0.9784 -0.3409 4.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7016 -92.2046 -100.9444 -10.5799 10.1371 0.7601

JOB |

Energies

Energy Value Units
SCF Done: -730.878002655 Eh
Zero-point correction 0.281368 Eh
Thermal correction to Energy 0.299112 Eh
Thermal correction to Enthalpy 0.300056 Eh
Thermal correction to Gibbs Free Energy 0.235146 Eh
Sum of electronic and zero-point Energies -730.596634 Eh
Sum of electronic and thermal Energies -730.578891 Eh
Sum of electronic and thermal Enthalpies -730.577946 Eh
Sum of electronic and thermal Free Energies -730.642857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2042 0.6073 -1.0430 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8550 -93.9471 -97.9021 -14.8140 -5.4091 -2.7822

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