GENERAL INFO

Title: 000277106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174275
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: -730.909574339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7957 3.1803 2.3354 5.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5387 -97.8342 -97.7882 14.7524 1.7227 -2.0459

JOB |

Energies

Energy Value Units
SCF Done: -730.909592086 Eh
Zero-point correction 0.284150 Eh
Thermal correction to Energy 0.300216 Eh
Thermal correction to Enthalpy 0.301160 Eh
Thermal correction to Gibbs Free Energy 0.240126 Eh
Sum of electronic and zero-point Energies -730.625442 Eh
Sum of electronic and thermal Energies -730.609376 Eh
Sum of electronic and thermal Enthalpies -730.608432 Eh
Sum of electronic and thermal Free Energies -730.669466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1967 3.3486 2.9227 5.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2310 -99.4961 -99.2301 14.3246 1.9807 -4.6910

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