GENERAL INFO

Title: 000087992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56803
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: -730.874069428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -0.2732 2.1169 2.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4103 -92.6827 -96.2410 -2.3059 -1.8476 2.2766

JOB |

Energies

Energy Value Units
SCF Done: -730.874068670 Eh
Zero-point correction 0.281349 Eh
Thermal correction to Energy 0.298935 Eh
Thermal correction to Enthalpy 0.299879 Eh
Thermal correction to Gibbs Free Energy 0.231719 Eh
Sum of electronic and zero-point Energies -730.592720 Eh
Sum of electronic and thermal Energies -730.575133 Eh
Sum of electronic and thermal Enthalpies -730.574189 Eh
Sum of electronic and thermal Free Energies -730.642350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3557 -0.0552 2.1908 2.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2274 -91.9957 -96.6083 -2.8166 1.6473 -2.0379

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