GENERAL INFO

Title: 000181297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3
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: -539.428938423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 3.2395 -0.0371 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7123 -72.3293 -66.0491 4.8994 -0.0414 0.0708

JOB |

Energies

Energy Value Units
SCF Done: -539.428940907 Eh
Zero-point correction 0.230543 Eh
Thermal correction to Energy 0.244125 Eh
Thermal correction to Enthalpy 0.245069 Eh
Thermal correction to Gibbs Free Energy 0.187921 Eh
Sum of electronic and zero-point Energies -539.198398 Eh
Sum of electronic and thermal Energies -539.184816 Eh
Sum of electronic and thermal Enthalpies -539.183871 Eh
Sum of electronic and thermal Free Energies -539.241020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3122 -3.2476 0.0017 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8998 -72.5180 -66.0484 -5.1782 -0.0078 -0.0045

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