GENERAL INFO

Title: 000297386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187139
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: -730.904075530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4812 -1.0643 1.3170 2.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1316 -100.5340 -98.4042 -1.4422 -6.0895 0.6204

JOB |

Energies

Energy Value Units
SCF Done: -730.904061725 Eh
Zero-point correction 0.282710 Eh
Thermal correction to Energy 0.299845 Eh
Thermal correction to Enthalpy 0.300790 Eh
Thermal correction to Gibbs Free Energy 0.239048 Eh
Sum of electronic and zero-point Energies -730.621352 Eh
Sum of electronic and thermal Energies -730.604216 Eh
Sum of electronic and thermal Enthalpies -730.603272 Eh
Sum of electronic and thermal Free Energies -730.665014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4647 -1.0659 1.3340 2.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2408 -100.5338 -98.4684 -1.0072 -5.9630 0.5574

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