GENERAL INFO

Title: 000236680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136209
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: -730.876077699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4585 0.4367 1.4446 2.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8845 -90.0029 -97.6303 -10.3314 -5.4660 -3.0635

JOB |

Energies

Energy Value Units
SCF Done: -730.876025531 Eh
Zero-point correction 0.285297 Eh
Thermal correction to Energy 0.301163 Eh
Thermal correction to Enthalpy 0.302108 Eh
Thermal correction to Gibbs Free Energy 0.238807 Eh
Sum of electronic and zero-point Energies -730.590728 Eh
Sum of electronic and thermal Energies -730.574862 Eh
Sum of electronic and thermal Enthalpies -730.573918 Eh
Sum of electronic and thermal Free Energies -730.637219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 0.8383 -1.4340 2.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4695 -87.8224 -96.2430 6.9520 -4.2991 2.7039

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