GENERAL INFO

Title: 000277087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O5
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: -882.416737757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9859 1.7454 0.3656 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9429 -104.0881 -114.7774 -1.7530 -10.8515 -4.6028

JOB |

Energies

Energy Value Units
SCF Done: -882.416727003 Eh
Zero-point correction 0.313181 Eh
Thermal correction to Energy 0.333352 Eh
Thermal correction to Enthalpy 0.334296 Eh
Thermal correction to Gibbs Free Energy 0.259650 Eh
Sum of electronic and zero-point Energies -882.103546 Eh
Sum of electronic and thermal Energies -882.083375 Eh
Sum of electronic and thermal Enthalpies -882.082431 Eh
Sum of electronic and thermal Free Energies -882.157077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 -1.7790 -0.4060 2.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3885 -105.2581 -114.5767 2.1276 11.5214 -4.0592

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