GENERAL INFO

Title: 000227885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142820
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: -807.192080134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1514 0.0044 0.6876 0.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5149 -100.1650 -99.3720 -0.9219 -0.8951 3.5762

JOB |

Energies

Energy Value Units
SCF Done: -807.192035416 Eh
Zero-point correction 0.306967 Eh
Thermal correction to Energy 0.326739 Eh
Thermal correction to Enthalpy 0.327683 Eh
Thermal correction to Gibbs Free Energy 0.256814 Eh
Sum of electronic and zero-point Energies -806.885068 Eh
Sum of electronic and thermal Energies -806.865296 Eh
Sum of electronic and thermal Enthalpies -806.864352 Eh
Sum of electronic and thermal Free Energies -806.935222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1413 0.5175 0.4562 0.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5017 -103.1508 -96.3590 1.1586 0.7324 0.8091

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