GENERAL INFO

Title: 000226331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146736
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: -806.068860339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 -3.7880 -1.3845 4.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5551 -99.1551 -102.6476 2.7416 0.0783 2.3420

JOB |

Energies

Energy Value Units
SCF Done: -806.068745749 Eh
Zero-point correction 0.286479 Eh
Thermal correction to Energy 0.303886 Eh
Thermal correction to Enthalpy 0.304830 Eh
Thermal correction to Gibbs Free Energy 0.240627 Eh
Sum of electronic and zero-point Energies -805.782266 Eh
Sum of electronic and thermal Energies -805.764860 Eh
Sum of electronic and thermal Enthalpies -805.763916 Eh
Sum of electronic and thermal Free Energies -805.828119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0237 -3.9916 -0.7085 4.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1380 -99.1115 -103.3962 3.5162 -0.3045 1.3198

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