GENERAL INFO

Title: 000237534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144432
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: -807.246126972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1701 0.1550 1.6654 2.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8873 -96.5948 -104.2361 2.6078 -0.5668 -3.7674

JOB |

Energies

Energy Value Units
SCF Done: -807.246205441 Eh
Zero-point correction 0.309474 Eh
Thermal correction to Energy 0.328241 Eh
Thermal correction to Enthalpy 0.329185 Eh
Thermal correction to Gibbs Free Energy 0.259690 Eh
Sum of electronic and zero-point Energies -806.936731 Eh
Sum of electronic and thermal Energies -806.917965 Eh
Sum of electronic and thermal Enthalpies -806.917021 Eh
Sum of electronic and thermal Free Energies -806.986515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5511 1.1531 1.5912 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1740 -89.5002 -105.4844 -5.4767 3.6432 -0.1112

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