GENERAL INFO

Title: 000223016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132178
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: -806.008887001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3251 -0.4315 -0.8495 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9239 -101.4199 -107.9590 -8.2647 0.6710 -13.3558

JOB |

Energies

Energy Value Units
SCF Done: -806.008888864 Eh
Zero-point correction 0.287702 Eh
Thermal correction to Energy 0.305599 Eh
Thermal correction to Enthalpy 0.306543 Eh
Thermal correction to Gibbs Free Energy 0.241342 Eh
Sum of electronic and zero-point Energies -805.721187 Eh
Sum of electronic and thermal Energies -805.703290 Eh
Sum of electronic and thermal Enthalpies -805.702345 Eh
Sum of electronic and thermal Free Energies -805.767547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2266 -0.4418 -1.1648 3.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4311 -99.0728 -109.4108 -9.9744 -2.7538 -11.8030

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