GENERAL INFO

Title: 000041562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27301
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: -539.434385939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 2.9460 -0.0422 2.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0170 -73.5153 -66.5373 -2.1703 -0.0772 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -539.434387475 Eh
Zero-point correction 0.231184 Eh
Thermal correction to Energy 0.245226 Eh
Thermal correction to Enthalpy 0.246170 Eh
Thermal correction to Gibbs Free Energy 0.187184 Eh
Sum of electronic and zero-point Energies -539.203203 Eh
Sum of electronic and thermal Energies -539.189162 Eh
Sum of electronic and thermal Enthalpies -539.188217 Eh
Sum of electronic and thermal Free Energies -539.247204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4188 -2.9473 0.0200 2.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0822 -73.6032 -66.5377 2.4060 0.0971 -0.0774

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