GENERAL INFO

Title: 000251159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155248
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: -844.337674046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5863 -2.2089 -4.0007 4.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3245 -94.2462 -108.8400 4.4403 -10.7995 -0.4750

JOB |

Energies

Energy Value Units
SCF Done: -844.337694033 Eh
Zero-point correction 0.305077 Eh
Thermal correction to Energy 0.325805 Eh
Thermal correction to Enthalpy 0.326749 Eh
Thermal correction to Gibbs Free Energy 0.251975 Eh
Sum of electronic and zero-point Energies -844.032617 Eh
Sum of electronic and thermal Energies -844.011889 Eh
Sum of electronic and thermal Enthalpies -844.010945 Eh
Sum of electronic and thermal Free Energies -844.085719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9636 -2.2713 -4.1608 4.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3535 -97.1521 -110.7604 2.5587 -9.5845 4.2408

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