GENERAL INFO

Title: 000289552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183317
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: -807.254010755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9926 -1.0702 2.6952 3.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1179 -105.0067 -106.7231 5.5255 -2.6841 -3.6107

JOB |

Energies

Energy Value Units
SCF Done: -807.254035229 Eh
Zero-point correction 0.313688 Eh
Thermal correction to Energy 0.330256 Eh
Thermal correction to Enthalpy 0.331200 Eh
Thermal correction to Gibbs Free Energy 0.269381 Eh
Sum of electronic and zero-point Energies -806.940347 Eh
Sum of electronic and thermal Energies -806.923779 Eh
Sum of electronic and thermal Enthalpies -806.922835 Eh
Sum of electronic and thermal Free Energies -806.984655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 -0.5497 -2.8797 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4305 -105.9199 -105.9336 -5.4534 -3.5816 3.6783

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