GENERAL INFO

Title: 000239555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153863
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: -806.001017865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6565 1.3445 -0.4030 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9682 -101.1328 -100.3830 2.0153 0.9251 -4.3186

JOB |

Energies

Energy Value Units
SCF Done: -806.000988724 Eh
Zero-point correction 0.287122 Eh
Thermal correction to Energy 0.304502 Eh
Thermal correction to Enthalpy 0.305446 Eh
Thermal correction to Gibbs Free Energy 0.241298 Eh
Sum of electronic and zero-point Energies -805.713867 Eh
Sum of electronic and thermal Energies -805.696487 Eh
Sum of electronic and thermal Enthalpies -805.695543 Eh
Sum of electronic and thermal Free Energies -805.759691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6548 0.9812 -1.0069 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1938 -96.9348 -104.5005 -0.1628 2.1298 -2.2258

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