GENERAL INFO

Title: 000178826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104342
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: -730.896783292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6391 6.5032 1.9420 8.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9864 -96.4775 -97.2440 -11.6527 -2.8955 -0.0922

JOB |

Energies

Energy Value Units
SCF Done: -730.896799695 Eh
Zero-point correction 0.280850 Eh
Thermal correction to Energy 0.298368 Eh
Thermal correction to Enthalpy 0.299312 Eh
Thermal correction to Gibbs Free Energy 0.235539 Eh
Sum of electronic and zero-point Energies -730.615950 Eh
Sum of electronic and thermal Energies -730.598432 Eh
Sum of electronic and thermal Enthalpies -730.597488 Eh
Sum of electronic and thermal Free Energies -730.661260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9149 6.5797 -0.3596 8.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3490 -96.8271 -97.1470 12.4953 -0.7352 -0.2358

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