GENERAL INFO

Title: 000290129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182831
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: -882.291834523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 -1.5160 -0.5820 1.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3011 -101.1373 -105.4512 2.1026 1.7096 -1.8501

JOB |

Energies

Energy Value Units
SCF Done: -882.291824346 Eh
Zero-point correction 0.309622 Eh
Thermal correction to Energy 0.329570 Eh
Thermal correction to Enthalpy 0.330514 Eh
Thermal correction to Gibbs Free Energy 0.260722 Eh
Sum of electronic and zero-point Energies -881.982202 Eh
Sum of electronic and thermal Energies -881.962254 Eh
Sum of electronic and thermal Enthalpies -881.961310 Eh
Sum of electronic and thermal Free Energies -882.031102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 1.5055 -0.6315 1.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0121 -101.5409 -105.4630 3.3515 -1.2729 1.7252

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