GENERAL INFO

Title: 000249343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O5
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: -844.264776597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.4056 0.0045 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2741 -114.9217 -98.3393 0.0166 3.2507 0.0470

JOB |

Energies

Energy Value Units
SCF Done: -844.264756348 Eh
Zero-point correction 0.305183 Eh
Thermal correction to Energy 0.323904 Eh
Thermal correction to Enthalpy 0.324848 Eh
Thermal correction to Gibbs Free Energy 0.256183 Eh
Sum of electronic and zero-point Energies -843.959573 Eh
Sum of electronic and thermal Energies -843.940853 Eh
Sum of electronic and thermal Enthalpies -843.939909 Eh
Sum of electronic and thermal Free Energies -844.008573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.4057 0.0020 2.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9722 -115.1751 -98.6392 -0.0060 -3.1393 0.0010

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