GENERAL INFO

Title: 000249514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.233096165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -3.5330 -0.0161 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4755 -108.3265 -102.2808 0.0195 -0.0469 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -807.233096191 Eh
Zero-point correction 0.305873 Eh
Thermal correction to Energy 0.326535 Eh
Thermal correction to Enthalpy 0.327479 Eh
Thermal correction to Gibbs Free Energy 0.252280 Eh
Sum of electronic and zero-point Energies -806.927224 Eh
Sum of electronic and thermal Energies -806.906561 Eh
Sum of electronic and thermal Enthalpies -806.905617 Eh
Sum of electronic and thermal Free Energies -806.980816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5330 0.0004 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4755 -108.5128 -102.2807 -0.0001 -0.0161 0.0085

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