GENERAL INFO

Title: 000297359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.044925777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8039 -0.4693 -0.9723 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5769 -92.5057 -106.0507 -3.0947 4.4552 4.6644

JOB |

Energies

Energy Value Units
SCF Done: -806.044898543 Eh
Zero-point correction 0.284124 Eh
Thermal correction to Energy 0.303442 Eh
Thermal correction to Enthalpy 0.304386 Eh
Thermal correction to Gibbs Free Energy 0.236571 Eh
Sum of electronic and zero-point Energies -805.760774 Eh
Sum of electronic and thermal Energies -805.741456 Eh
Sum of electronic and thermal Enthalpies -805.740512 Eh
Sum of electronic and thermal Free Energies -805.808328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7840 -0.5312 -0.9563 1.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2766 -92.4929 -106.3370 -2.8248 4.3591 4.4257

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